[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-phenylcarbamate

C29H35NO4 — CID 142928137

IUPAC[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-phenylcarbamate
SMILESCC(=O)[C@@]1(OC(=O)Nc2ccccc2)C(C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C29H35NO4/c1-18-16-25-23-11-10-20-17-22(32)12-14-27(20,3)24(23)13-15-28(25,4)29(18,19(2)31)34-26(33)30-21-8-6-5-7-9-21/h5-9,12,14,17-18,23-25H,10-11,13,15-16H2,1-4H3,(H,30,33)/t18?,23-,24+,25+,27+,28+,29+/m1/s1
InChIKeyFBHSUWDSFUKICJ-OMKCSGKUSA-N
MW461.60 g/mol
LogP6.12
Rot. Bonds3

About [(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-phenylcarbamate

[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-phenylcarbamate (PubChem CID 142928137) has the molecular formula C29H35NO4 and a molecular weight of 461.60 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-phenylcarbamate.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-phenylcarbamate
PubChem CID142928137
Molecular FormulaC29H35NO4
Molecular Weight461.60 g/mol
Exact Mass461.26
IUPAC Name[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-phenylcarbamate
SMILESCC(=O)[C@@]1(OC(=O)Nc2ccccc2)C(C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C29H35NO4/c1-18-16-25-23-11-10-20-17-22(32)12-14-27(20,3)24(23)13-15-28(25,4)29(18,19(2)31)34-26(33)30-21-8-6-5-7-9-21/h5-9,12,14,17-18,23-25H,10-11,13,15-16H2,1-4H3,(H,30,33)/t18?,23-,24+,25+,27+,28+,29+/m1/s1
InChIKeyFBHSUWDSFUKICJ-OMKCSGKUSA-N
XLogP6.12
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.60
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-phenylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-phenylcarbamate?
The IUPAC name of [(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-phenylcarbamate (CID 142928137) is [(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-phenylcarbamate.
What is the SMILES notation for [(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-phenylcarbamate?
The canonical SMILES for [(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-phenylcarbamate is CC(=O)[C@@]1(OC(=O)Nc2ccccc2)C(C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of [(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-phenylcarbamate?
The InChIKey is FBHSUWDSFUKICJ-OMKCSGKUSA-N. The full InChI is InChI=1S/C29H35NO4/c1-18-16-25-23-11-10-20-17-22(32)12-14-27(20,3)24(23)13-15-28(25,4)29(18,19(2)31)34-26(33)30-21-8-6-5-7-9-21/h5-9,12,14,17-18,23-25H,10-11,13,15-16H2,1-4H3,(H,30,33)/t18?,23-,24+,25+,27+,28+,29+/m1/s1.
What are the key properties of [(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-phenylcarbamate?
[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-phenylcarbamate has a molecular weight of 461.60 g/mol, XLogP of 6.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] N-phenylcarbamate is sourced from PubChem (CID 142928137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).