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PC-M5'

CAT: 0013-GTR19232446-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19232446-01Size:1 mg
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Description
PC-M5' (CAS 133613-75-9) is a natural product suitable for use as an analytical reference standard. It has been utilized in research applications, including in vitro studies investigating its biological activity within pharmacological and biochemical fields.
CAS Number
133613-75-9
Smiles
[H][C@]12Cc3c ([nH]c4ccccc34) [C@]1 (C) [C@@]1 (C) CC[C@]3 ([H]) O[C@@] ([H]) ([C@H] (OC (C) =O) C=C3[C@]1 (O) CC2) C (C) (C) O
Molecular Formula
C29H37NO5
Molecular Weight
479.617
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4bH-1-Benzopyrano[5',6':6,7]indeno[1,2-b]indole-3,4b-diol, 2,3,5,6,6a,7,12,12b,12c,13,14,14a-dodecahydro-2-(1-hydroxy-1-methylethyl)-12b,12c-dimethyl-, 3-acetate, [2S-(2alpha,3alpha,4bbeta,6aalpha,12bbeta,12calpha,14abeta)]-

PC-M5' is an organic heterotricyclic compound and an organooxygen compound.

CAS Number133613-75-9
PubChem CID38348556
IUPAC Name[(1S,2R,5S,7S,8R,11S,14S)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-8-yl] acetate
Molecular FormulaC29H37NO5
Molecular Weight479.6
XLogP3.2
Topological Polar Surface Area91.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count35
Formal Charge0
Complexity932
SMILES
CC(=O)O[C@@H]1C=C2[C@H](CC[C@]3([C@]2(CC[C@@H]4[C@@]3(C5=C(C4)C6=CC=CC=C6N5)C)O)C)O[C@@H]1C(C)(C)O
InChI
InChI=1S/C29H37NO5/c1-16(31)34-23-15-20-22(35-25(23)26(2,3)32)11-12-27(4)28(5)17(10-13-29(20,27)33)14-19-18-8-6-7-9-21(18)30-24(19)28/h6-9,15,17,22-23,25,30,32-33H,10-14H2,1-5H3/t17-,22-,23+,25-,27+,28+,29+/m0/s1
InChIKey
IMABPJDBODVJSN-HKZMUHMQSA-N
Chemical Structure
2D Structure
2D structure of 4bH-1-Benzopyrano[5',6':6,7]indeno[1,2-b]indole-3,4b-diol, 2,3,5,6,6a,7,12,12b,12c,13,14,14a-dodecahydro-2-(1-hydroxy-1-methylethyl)-12b,12c-dimethyl-, 3-acetate, [2S-(2alpha,3alpha,4bbeta,6aalpha,12bbeta,12calpha,14abeta)]-
CAS: 133613-75-9
CID: 38348556
Formula: C29H37NO5
MW: 479.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight479.6
XLogP33.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass479.26717328
Monoisotopic Mass479.26717328
Topological Polar Surface Area91.8 Ų
Heavy Atom Count35
Formal Charge0
Complexity932
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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