Rauvotetraphylline C

CAT: 0926-XGC50651-04Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-XGC50651-04Size:50 mg

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CAS Number

1422506-51-1

MDL Number

MFCD28100695

Smiles

CC=C1C2CC3C4=C (CC (C2C=CC (=O) C) N3C1OC5C (C (C (C (O5) CO) O) O) O) C6=CC=CC=C6N4

Molecular Formula

C28H34N2O7

Molecular Weight

510.6 g/mol

Controlled

Chemical Information

CID 133561883

CAS Number	1422506-51-1
PubChem CID	133561883
IUPAC Name	4-[(1S,12S,14S,15E,16R)-15-ethylidene-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]but-3-en-2-one
Molecular Formula	C28H34N2O7
Molecular Weight	510.6
XLogP	0.6
Topological Polar Surface Area	135
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Heavy Atom Count	37
Formal Charge	0
Complexity	941

SMILES

C/C=C/1\[C@H]2C[C@H]3C4=C(C[C@@H](C2C=CC(=O)C)N3[C@@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC=CC=C6N4

InChI

InChI=1S/C28H34N2O7/c1-3-14-17-10-21-23-18(15-6-4-5-7-19(15)29-23)11-20(16(17)9-8-13(2)32)30(21)27(14)37-28-26(35)25(34)24(33)22(12-31)36-28/h3-9,16-17,20-22,24-29,31,33-35H,10-12H2,1-2H3/b9-8?,14-3+/t16?,17-,20+,21+,22-,24-,25+,26-,27-,28+/m1/s1

InChIKey

WJIXKXVKQDQVFT-IIKJYRLQSA-N

Chemical Structure

2D Structure

CAS: 1422506-51-1

CID: 133561883

Formula: C28H34N2O7

MW: 510.6

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	510.6
XLogP3	0.6
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	510.23660143
Monoisotopic Mass	510.23660143
Topological Polar Surface Area	135 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	941
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	1
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Rauvotetraphylline C

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