[(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] N-(4-bromophenyl)carbamate

C28H32BrNO4 — CID 90682744

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] N-(4-bromophenyl)carbamate
SMILESCC(=O)C1=CC[C@H]2[C@@H]3CC(=O)C4=C[C@@H](OC(=O)Nc5ccc(Br)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H32BrNO4/c1-16(31)21-8-9-22-20-15-25(32)24-14-19(34-26(33)30-18-6-4-17(29)5-7-18)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,(H,30,33)/t19-,20-,22-,23-,27+,28+/m0/s1
InChIKeyGFLOFSOPBDCISZ-BDVCAQFBSA-N
MW526.47 g/mol
LogP6.63
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] N-(4-bromophenyl)carbamate

[(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] N-(4-bromophenyl)carbamate (PubChem CID 90682744) has the molecular formula C28H32BrNO4 and a molecular weight of 526.47 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] N-(4-bromophenyl)carbamate.

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] N-(4-bromophenyl)carbamate
PubChem CID90682744
Molecular FormulaC28H32BrNO4
Molecular Weight526.47 g/mol
Exact Mass525.15
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] N-(4-bromophenyl)carbamate
SMILESCC(=O)C1=CC[C@H]2[C@@H]3CC(=O)C4=C[C@@H](OC(=O)Nc5ccc(Br)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H32BrNO4/c1-16(31)21-8-9-22-20-15-25(32)24-14-19(34-26(33)30-18-6-4-17(29)5-7-18)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,(H,30,33)/t19-,20-,22-,23-,27+,28+/m0/s1
InChIKeyGFLOFSOPBDCISZ-BDVCAQFBSA-N
XLogP6.63
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.47
LogP ≤ 56.63
H-Bond Donors ≤ 51
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] N-(4-bromophenyl)carbamate 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] N-(4-bromophenyl)carbamate?
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] N-(4-bromophenyl)carbamate (CID 90682744) 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] N-(4-bromophenyl)carbamate.
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] N-(4-bromophenyl)carbamate?
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] N-(4-bromophenyl)carbamate is CC(=O)C1=CC[C@H]2[C@@H]3CC(=O)C4=C[C@@H](OC(=O)Nc5ccc(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] N-(4-bromophenyl)carbamate?
The InChIKey is GFLOFSOPBDCISZ-BDVCAQFBSA-N. The full InChI is InChI=1S/C28H32BrNO4/c1-16(31)21-8-9-22-20-15-25(32)24-14-19(34-26(33)30-18-6-4-17(29)5-7-18)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,(H,30,33)/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] N-(4-bromophenyl)carbamate?
[(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] N-(4-bromophenyl)carbamate has a molecular weight of 526.47 g/mol, XLogP of 6.63, 3 rotatable bonds, 1 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] N-(4-bromophenyl)carbamate is sourced from PubChem (CID 90682744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).