[(3S,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-6-oxo-1,2,3,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl] 4-bromobenzoate

C28H31BrO4 — CID 90682739

IUPAC[(3S,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-6-oxo-1,2,3,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl] 4-bromobenzoate
SMILESCC(=O)C1=CC[C@H]2[C@@H]3CC(=O)C4=C[C@@H](OC(=O)c5ccc(Br)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H31BrO4/c1-16(30)21-8-9-22-20-15-25(31)24-14-19(33-26(32)17-4-6-18(29)7-5-17)10-12-28(24,3)23(20)11-13-27(21,22)2/h4-8,14,19-20,22-23H,9-13,15H2,1-3H3/t19-,20-,22-,23-,27+,28+/m0/s1
InChIKeyGXBKUSQDVHSWPP-BDVCAQFBSA-N
MW511.46 g/mol
LogP6.24
Rot. Bonds3

About [(3S,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-6-oxo-1,2,3,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl] 4-bromobenzoate

[(3S,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-6-oxo-1,2,3,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl] 4-bromobenzoate (PubChem CID 90682739) has the molecular formula C28H31BrO4 and a molecular weight of 511.46 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-6-oxo-1,2,3,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[(3S,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-6-oxo-1,2,3,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl] 4-bromobenzoate
PubChem CID90682739
Molecular FormulaC28H31BrO4
Molecular Weight511.46 g/mol
Exact Mass510.14
IUPAC Name[(3S,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-6-oxo-1,2,3,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl] 4-bromobenzoate
SMILESCC(=O)C1=CC[C@H]2[C@@H]3CC(=O)C4=C[C@@H](OC(=O)c5ccc(Br)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H31BrO4/c1-16(30)21-8-9-22-20-15-25(31)24-14-19(33-26(32)17-4-6-18(29)7-5-17)10-12-28(24,3)23(20)11-13-27(21,22)2/h4-8,14,19-20,22-23H,9-13,15H2,1-3H3/t19-,20-,22-,23-,27+,28+/m0/s1
InChIKeyGXBKUSQDVHSWPP-BDVCAQFBSA-N
XLogP6.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.46
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-6-oxo-1,2,3,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl] 4-bromobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-6-oxo-1,2,3,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl] 4-bromobenzoate?
The IUPAC name of [(3S,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-6-oxo-1,2,3,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl] 4-bromobenzoate (CID 90682739) is [(3S,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-6-oxo-1,2,3,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl] 4-bromobenzoate.
What is the SMILES notation for [(3S,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-6-oxo-1,2,3,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl] 4-bromobenzoate?
The canonical SMILES for [(3S,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-6-oxo-1,2,3,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl] 4-bromobenzoate is CC(=O)C1=CC[C@H]2[C@@H]3CC(=O)C4=C[C@@H](OC(=O)c5ccc(Br)cc5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(3S,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-6-oxo-1,2,3,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl] 4-bromobenzoate?
The InChIKey is GXBKUSQDVHSWPP-BDVCAQFBSA-N. The full InChI is InChI=1S/C28H31BrO4/c1-16(30)21-8-9-22-20-15-25(31)24-14-19(33-26(32)17-4-6-18(29)7-5-17)10-12-28(24,3)23(20)11-13-27(21,22)2/h4-8,14,19-20,22-23H,9-13,15H2,1-3H3/t19-,20-,22-,23-,27+,28+/m0/s1.
What are the key properties of [(3S,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-6-oxo-1,2,3,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl] 4-bromobenzoate?
[(3S,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-6-oxo-1,2,3,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl] 4-bromobenzoate has a molecular weight of 511.46 g/mol, XLogP of 6.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-6-oxo-1,2,3,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-yl] 4-bromobenzoate is sourced from PubChem (CID 90682739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).