decyl (8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,17-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carboxylate

C31H48O5 — CID 50990191

IUPACdecyl (8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,17-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carboxylate
SMILESCCCCCCCCCCOC(=O)C1=C[C@@]2(C)C(=CC1=O)CC[C@@H]1C2C(O)C[C@@]2(C)[C@H]1CC[C@@]2(C)O
InChIInChI=1S/C31H48O5/c1-5-6-7-8-9-10-11-12-17-36-28(34)23-19-29(2)21(18-25(23)32)13-14-22-24-15-16-31(4,35)30(24,3)20-26(33)27(22)29/h18-19,22,24,26-27,33,35H,5-17,20H2,1-4H3/t22-,24-,26?,27?,29-,30-,31+/m0/s1
InChIKeyQAXZEBWVHGLRCX-AJVMRNDSSA-N
MW500.72 g/mol
LogP6.07
Rot. Bonds10

About decyl (8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,17-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carboxylate

decyl (8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,17-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carboxylate (PubChem CID 50990191) has the molecular formula C31H48O5 and a molecular weight of 500.72 g/mol. Its IUPAC name is decyl (8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,17-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carboxylate.

Molecular Properties

Compound Namedecyl (8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,17-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carboxylate
PubChem CID50990191
Molecular FormulaC31H48O5
Molecular Weight500.72 g/mol
Exact Mass500.35
IUPAC Namedecyl (8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,17-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carboxylate
SMILESCCCCCCCCCCOC(=O)C1=C[C@@]2(C)C(=CC1=O)CC[C@@H]1C2C(O)C[C@@]2(C)[C@H]1CC[C@@]2(C)O
InChIInChI=1S/C31H48O5/c1-5-6-7-8-9-10-11-12-17-36-28(34)23-19-29(2)21(18-25(23)32)13-14-22-24-15-16-31(4,35)30(24,3)20-26(33)27(22)29/h18-19,22,24,26-27,33,35H,5-17,20H2,1-4H3/t22-,24-,26?,27?,29-,30-,31+/m0/s1
InChIKeyQAXZEBWVHGLRCX-AJVMRNDSSA-N
XLogP6.07
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.72
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze decyl (8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,17-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carboxylate with MolForge

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Related Compounds

ethyl (8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylate
CID 91606889
(8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11,17-dihydroxy-2,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57027223
[2-[(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl] acetate
CID 57048000
17-ethyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 23331590
(10R,13S,17R)-17-ethyl-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 160840678
(8S,9S,10S,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891534
(8R,9S,10R,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891537
(8S,9R,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2-carboxylic acid
CID 91519810
4-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-[(Z)-heptadec-9-enyl] butanedioate;4-methoxy-4-oxobutanoic acid
CID 157426198
[2-[(8S,9S,10R,13S,14S,17R)-17-butoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopropanecarboxylate
CID 22813974
[2-[(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;[2-[(10R,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 67938749
[(2S)-2-acetyloxy-2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 92856055

Frequently Asked Questions

What is the IUPAC name of decyl (8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,17-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carboxylate?
The IUPAC name of decyl (8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,17-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carboxylate (CID 50990191) is decyl (8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,17-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carboxylate.
What is the SMILES notation for decyl (8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,17-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carboxylate?
The canonical SMILES for decyl (8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,17-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carboxylate is CCCCCCCCCCOC(=O)C1=C[C@@]2(C)C(=CC1=O)CC[C@@H]1C2C(O)C[C@@]2(C)[C@H]1CC[C@@]2(C)O.
What is the InChIKey of decyl (8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,17-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carboxylate?
The InChIKey is QAXZEBWVHGLRCX-AJVMRNDSSA-N. The full InChI is InChI=1S/C31H48O5/c1-5-6-7-8-9-10-11-12-17-36-28(34)23-19-29(2)21(18-25(23)32)13-14-22-24-15-16-31(4,35)30(24,3)20-26(33)27(22)29/h18-19,22,24,26-27,33,35H,5-17,20H2,1-4H3/t22-,24-,26?,27?,29-,30-,31+/m0/s1.
What are the key properties of decyl (8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,17-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carboxylate?
decyl (8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,17-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carboxylate has a molecular weight of 500.72 g/mol, XLogP of 6.07, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for decyl (8S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13,17-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carboxylate is sourced from PubChem (CID 50990191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).