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Baumycin C1

CAT: 0926-NCA08442-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-NCA08442-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
63084-42-4
Smiles
CC1C (C (CC (O1) OC2CC (CC3=C2C (=C4C (=C3O) C (=O) C5=C (C4=O) C (=CC=C5) OC) O) (C (=O) C) O) NC=O) O
Molecular Formula
C28H29NO11
Molecular Weight
555.5 g/mol
Controlled
No

Chemical Information

N-Formyldaunorubicin
CAS Number63084-42-4
PubChem CID14844814
IUPAC NameN-[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]formamide
Molecular FormulaC28H29NO11
Molecular Weight555.5
XLogP2.1
Topological Polar Surface Area189
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count40
Formal Charge0
Complexity1020
SMILES
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)NC=O)O
InChI
InChI=1S/C28H29NO11/c1-11-23(32)15(29-10-30)7-18(39-11)40-17-9-28(37,12(2)31)8-14-20(17)27(36)22-21(25(14)34)24(33)13-5-4-6-16(38-3)19(13)26(22)35/h4-6,10-11,15,17-18,23,32,34,36-37H,7-9H2,1-3H3,(H,29,30)/t11-,15-,17-,18-,23+,28-/m0/s1
InChIKey
AQFSEUJDYAJBPS-RWNSZTQCSA-N
Chemical Structure
2D Structure
2D structure of N-Formyldaunorubicin
CAS: 63084-42-4
CID: 14844814
Formula: C28H29NO11
MW: 555.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight555.5
XLogP32.1
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass555.17406074
Monoisotopic Mass555.17406074
Topological Polar Surface Area189 Ų
Heavy Atom Count40
Formal Charge0
Complexity1020
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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HY-N13973Baumycin A1
TRC-B118855-25MGBaumycin C1
HY-N13974Baumycin B1
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