[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-phenylpropanoate

C30H36O6 — CID 70424637

IUPAC[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-phenylpropanoate
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCc1ccccc1
InChIInChI=1S/C30H36O6/c1-28-14-12-21(31)16-20(28)9-10-22-23-13-15-30(35,29(23,2)17-24(32)27(22)28)25(33)18-36-26(34)11-8-19-6-4-3-5-7-19/h3-7,16,22-23,27,35H,8-15,17-18H2,1-2H3/t22-,23-,27+,28-,29-,30-/m0/s1
InChIKeyRTWMOXWEPNFSLS-DXQCBORDSA-N
MW492.61 g/mol
LogP4.17
Rot. Bonds6

About [2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-phenylpropanoate

[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-phenylpropanoate (PubChem CID 70424637) has the molecular formula C30H36O6 and a molecular weight of 492.61 g/mol. Its IUPAC name is [2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-phenylpropanoate.

Molecular Properties

Compound Name[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-phenylpropanoate
PubChem CID70424637
Molecular FormulaC30H36O6
Molecular Weight492.61 g/mol
Exact Mass492.25
IUPAC Name[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-phenylpropanoate
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCc1ccccc1
InChIInChI=1S/C30H36O6/c1-28-14-12-21(31)16-20(28)9-10-22-23-13-15-30(35,29(23,2)17-24(32)27(22)28)25(33)18-36-26(34)11-8-19-6-4-3-5-7-19/h3-7,16,22-23,27,35H,8-15,17-18H2,1-2H3/t22-,23-,27+,28-,29-,30-/m0/s1
InChIKeyRTWMOXWEPNFSLS-DXQCBORDSA-N
XLogP4.17
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'steroid_A(2)', 'substructure': 'N/A'}

Analyze [2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-phenylpropanoate with MolForge

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Related Compounds

[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-aminobutanoate
CID 171573351
2-[[4-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 44662611
[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] undecanoate
CID 71439836
[2-[(8R,9R,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51397067
[2-[(8R,9S,10R,13R,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobutanoate
CID 163080462
[2-[(8S,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-oxo-4-(pyridin-3-ylmethylamino)butanoate
CID 124901146
(2S,3R)-3-hydroxy-2-[[4-[2-[(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 163081479
(2R)-3-hydroxy-2-[[4-[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]propanoic acid
CID 95372099
(2S,3S)-3-hydroxy-2-[[4-[2-[(8R,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]butanoic acid
CID 124901267
[2-[(8R,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoate
CID 163081742
(2S)-2-[[4-[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 95372287
(2R)-2-[[4-[2-[(8R,9R,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
CID 124900928

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-phenylpropanoate?
The IUPAC name of [2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-phenylpropanoate (CID 70424637) is [2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-phenylpropanoate.
What is the SMILES notation for [2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-phenylpropanoate?
The canonical SMILES for [2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-phenylpropanoate is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCc1ccccc1.
What is the InChIKey of [2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-phenylpropanoate?
The InChIKey is RTWMOXWEPNFSLS-DXQCBORDSA-N. The full InChI is InChI=1S/C30H36O6/c1-28-14-12-21(31)16-20(28)9-10-22-23-13-15-30(35,29(23,2)17-24(32)27(22)28)25(33)18-36-26(34)11-8-19-6-4-3-5-7-19/h3-7,16,22-23,27,35H,8-15,17-18H2,1-2H3/t22-,23-,27+,28-,29-,30-/m0/s1.
What are the key properties of [2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-phenylpropanoate?
[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-phenylpropanoate has a molecular weight of 492.61 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 3-phenylpropanoate is sourced from PubChem (CID 70424637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).