methyl 4-[(8R,9S,13S,14S,15S)-2-ethoxy-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoate

C25H34O5 — CID 66859868

IUPACmethyl 4-[(8R,9S,13S,14S,15S)-2-ethoxy-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoate
SMILESCCOc1cc2c(cc1O)CC[C@H]1[C@@H]3[C@@H](CCCC(=O)OC)CC(=O)[C@@]3(C)CC[C@H]21
InChIInChI=1S/C25H34O5/c1-4-30-21-14-19-15(12-20(21)26)8-9-18-17(19)10-11-25(2)22(27)13-16(24(18)25)6-5-7-23(28)29-3/h12,14,16-18,24,26H,4-11,13H2,1-3H3/t16-,17-,18+,24-,25+/m0/s1
InChIKeyBXPCJEBZXVFMPX-HSRATRFUSA-N
MW414.54 g/mol
LogP4.79
Rot. Bonds6

About methyl 4-[(8R,9S,13S,14S,15S)-2-ethoxy-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoate

methyl 4-[(8R,9S,13S,14S,15S)-2-ethoxy-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoate (PubChem CID 66859868) has the molecular formula C25H34O5 and a molecular weight of 414.54 g/mol. Its IUPAC name is methyl 4-[(8R,9S,13S,14S,15S)-2-ethoxy-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(8R,9S,13S,14S,15S)-2-ethoxy-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoate
PubChem CID66859868
Molecular FormulaC25H34O5
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Namemethyl 4-[(8R,9S,13S,14S,15S)-2-ethoxy-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoate
SMILESCCOc1cc2c(cc1O)CC[C@H]1[C@@H]3[C@@H](CCCC(=O)OC)CC(=O)[C@@]3(C)CC[C@H]21
InChIInChI=1S/C25H34O5/c1-4-30-21-14-19-15(12-20(21)26)8-9-18-17(19)10-11-25(2)22(27)13-16(24(18)25)6-5-7-23(28)29-3/h12,14,16-18,24,26H,4-11,13H2,1-3H3/t16-,17-,18+,24-,25+/m0/s1
InChIKeyBXPCJEBZXVFMPX-HSRATRFUSA-N
XLogP4.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(8R,9S,13S,14S,15S)-2-ethoxy-3-hydroxy-13-methyl-17-oxo-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,15S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid
CID 58115430
N-(1,3-benzodioxol-5-ylmethyl)-4-[(8R,9S,13S,14S,15S)-2-ethoxy-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide
CID 15948913
(8R,9S,13S,14S,15R)-3-hydroxy-2-methoxy-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 15948917
N-benzyl-4-[(8R,9S,13S,14S,15S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide
CID 15950278
methyl 3-[(13S)-3,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoate
CID 159446750
(8R,9S,13S,14S,15R)-2-ethyl-3-hydroxy-13-methyl-15-[5-(5-methyl-1,3-thiazol-2-yl)-4-oxopentyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 58115442
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
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(8R,9S,13S,14S,15R)-3-hydroxy-13-methyl-17-oxo-2-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-methylbutanamide
CID 15948914
(8R,9S,13S,14S,15R)-3-hydroxy-2-(2-methoxyethyl)-13-methyl-15-(4-oxo-6-phenylhexyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 58115426
3-hydroxy-13-methyl-15-propyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 144765022
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-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid
CID 143047695

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(8R,9S,13S,14S,15S)-2-ethoxy-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoate?
The IUPAC name of methyl 4-[(8R,9S,13S,14S,15S)-2-ethoxy-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoate (CID 66859868) is methyl 4-[(8R,9S,13S,14S,15S)-2-ethoxy-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoate.
What is the SMILES notation for methyl 4-[(8R,9S,13S,14S,15S)-2-ethoxy-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoate?
The canonical SMILES for methyl 4-[(8R,9S,13S,14S,15S)-2-ethoxy-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoate is CCOc1cc2c(cc1O)CC[C@H]1[C@@H]3[C@@H](CCCC(=O)OC)CC(=O)[C@@]3(C)CC[C@H]21.
What is the InChIKey of methyl 4-[(8R,9S,13S,14S,15S)-2-ethoxy-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoate?
The InChIKey is BXPCJEBZXVFMPX-HSRATRFUSA-N. The full InChI is InChI=1S/C25H34O5/c1-4-30-21-14-19-15(12-20(21)26)8-9-18-17(19)10-11-25(2)22(27)13-16(24(18)25)6-5-7-23(28)29-3/h12,14,16-18,24,26H,4-11,13H2,1-3H3/t16-,17-,18+,24-,25+/m0/s1.
What are the key properties of methyl 4-[(8R,9S,13S,14S,15S)-2-ethoxy-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoate?
methyl 4-[(8R,9S,13S,14S,15S)-2-ethoxy-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoate has a molecular weight of 414.54 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(8R,9S,13S,14S,15S)-2-ethoxy-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoate is sourced from PubChem (CID 66859868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).