ethyl 4-[(8R,9S,13S,14S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoate

C31H38O4 — CID 66624083

IUPACethyl 4-[(8R,9S,13S,14S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoate
SMILESCCOC(=O)CCCC1CC(=O)[C@@]2(C)CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@H]12
InChIInChI=1S/C31H38O4/c1-3-34-29(33)11-7-10-23-19-28(32)31(2)17-16-26-25-15-13-24(35-20-21-8-5-4-6-9-21)18-22(25)12-14-27(26)30(23)31/h4-6,8-9,13,15,18,23,26-27,30H,3,7,10-12,14,16-17,19-20H2,1-2H3/t23?,26-,27-,30+,31-/m1/s1
InChIKeyBNCJSGVBSJBLTH-ZIVPYHHZSA-N
MW474.64 g/mol
LogP6.65
Rot. Bonds8

About ethyl 4-[(8R,9S,13S,14S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoate

ethyl 4-[(8R,9S,13S,14S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoate (PubChem CID 66624083) has the molecular formula C31H38O4 and a molecular weight of 474.64 g/mol. Its IUPAC name is ethyl 4-[(8R,9S,13S,14S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[(8R,9S,13S,14S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoate
PubChem CID66624083
Molecular FormulaC31H38O4
Molecular Weight474.64 g/mol
Exact Mass474.28
IUPAC Nameethyl 4-[(8R,9S,13S,14S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoate
SMILESCCOC(=O)CCCC1CC(=O)[C@@]2(C)CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@H]12
InChIInChI=1S/C31H38O4/c1-3-34-29(33)11-7-10-23-19-28(32)31(2)17-16-26-25-15-13-24(35-20-21-8-5-4-6-9-21)18-22(25)12-14-27(26)30(23)31/h4-6,8-9,13,15,18,23,26-27,30H,3,7,10-12,14,16-17,19-20H2,1-2H3/t23?,26-,27-,30+,31-/m1/s1
InChIKeyBNCJSGVBSJBLTH-ZIVPYHHZSA-N
XLogP6.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.64
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[(8R,9S,13S,14S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoate with MolForge

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Related Compounds

4-[(8R,9S,13S,14S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid
CID 143047695
(8R,9S,13S,14S)-13-methyl-15-pent-4-ynyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 87668825
(8R,9S,13S,14R,15S)-15-[(benzylamino)methyl]-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 66624320
methyl 4-[(13S,15S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]but-2-enoate
CID 66859249
N-benzyl-4-[(15S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide
CID 143047577
diethyl 2-[(3S,11aS)-11a-methyl-7-phenylmethoxy-3,3a,3b,4,5,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran-3-yl]propanedioate
CID 21018230
(8R,9S,13S,14S,15R)-15-(3-aminopropyl)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 67523059
1-benzyl-3-[4-[(13S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl]urea
CID 66623755
propan-2-yl 6-[(8R,9S,13S,14S)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]hexanoate
CID 66623821
4-[(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]butanoic acid
CID 140560703
(8R,9S,13S,14S)-3-methoxy-15-(3-methoxypropyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 71067280
3-hydroxy-13-methyl-15-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 144765022

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(8R,9S,13S,14S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoate?
The IUPAC name of ethyl 4-[(8R,9S,13S,14S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoate (CID 66624083) is ethyl 4-[(8R,9S,13S,14S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoate.
What is the SMILES notation for ethyl 4-[(8R,9S,13S,14S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoate?
The canonical SMILES for ethyl 4-[(8R,9S,13S,14S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoate is CCOC(=O)CCCC1CC(=O)[C@@]2(C)CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@H]12.
What is the InChIKey of ethyl 4-[(8R,9S,13S,14S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoate?
The InChIKey is BNCJSGVBSJBLTH-ZIVPYHHZSA-N. The full InChI is InChI=1S/C31H38O4/c1-3-34-29(33)11-7-10-23-19-28(32)31(2)17-16-26-25-15-13-24(35-20-21-8-5-4-6-9-21)18-22(25)12-14-27(26)30(23)31/h4-6,8-9,13,15,18,23,26-27,30H,3,7,10-12,14,16-17,19-20H2,1-2H3/t23?,26-,27-,30+,31-/m1/s1.
What are the key properties of ethyl 4-[(8R,9S,13S,14S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoate?
ethyl 4-[(8R,9S,13S,14S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoate has a molecular weight of 474.64 g/mol, XLogP of 6.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(8R,9S,13S,14S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoate is sourced from PubChem (CID 66624083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).