(5R,6S,8S,9S,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-3'-methylidene-17-octylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,5'-oxolane]-2',3-dione

C31H48O4 — CID 100995221

IUPAC(5R,6S,8S,9S,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-3'-methylidene-17-octylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,5'-oxolane]-2',3-dione
SMILESC=C1C[C@]2(C[C@H]3[C@@H]4CC[C@H](CCCCCCCC)[C@@]4(C)CC[C@@H]3[C@@]3(C)CCC(=O)C[C@]23O)OC1=O
InChIInChI=1S/C31H48O4/c1-5-6-7-8-9-10-11-22-12-13-25-24-20-30(18-21(2)27(33)35-30)31(34)19-23(32)14-17-29(31,4)26(24)15-16-28(22,25)3/h22,24-26,34H,2,5-20H2,1,3-4H3/t22-,24-,25-,26-,28+,29+,30+,31+/m0/s1
InChIKeyGRRWRSQLVUPPCR-KUYXGFPCSA-N
MW484.72 g/mol
LogP6.93
Rot. Bonds7

About (5R,6S,8S,9S,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-3'-methylidene-17-octylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,5'-oxolane]-2',3-dione

(5R,6S,8S,9S,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-3'-methylidene-17-octylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,5'-oxolane]-2',3-dione (PubChem CID 100995221) has the molecular formula C31H48O4 and a molecular weight of 484.72 g/mol. Its IUPAC name is (5R,6S,8S,9S,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-3'-methylidene-17-octylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,5'-oxolane]-2',3-dione.

Molecular Properties

Compound Name(5R,6S,8S,9S,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-3'-methylidene-17-octylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,5'-oxolane]-2',3-dione
PubChem CID100995221
Molecular FormulaC31H48O4
Molecular Weight484.72 g/mol
Exact Mass484.36
IUPAC Name(5R,6S,8S,9S,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-3'-methylidene-17-octylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,5'-oxolane]-2',3-dione
SMILESC=C1C[C@]2(C[C@H]3[C@@H]4CC[C@H](CCCCCCCC)[C@@]4(C)CC[C@@H]3[C@@]3(C)CCC(=O)C[C@]23O)OC1=O
InChIInChI=1S/C31H48O4/c1-5-6-7-8-9-10-11-22-12-13-25-24-20-30(18-21(2)27(33)35-30)31(34)19-23(32)14-17-29(31,4)26(24)15-16-28(22,25)3/h22,24-26,34H,2,5-20H2,1,3-4H3/t22-,24-,25-,26-,28+,29+,30+,31+/m0/s1
InChIKeyGRRWRSQLVUPPCR-KUYXGFPCSA-N
XLogP6.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.72
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5R,6S,8S,9S,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-3'-methylidene-17-octylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,5'-oxolane]-2',3-dione with MolForge

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Related Compounds

(3R,5R,8S,9S,10R,13R,14S,17S)-3-hydroxy-5-methoxy-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 100974554
(3R,5S,8S,9S,10R,13R,14S,17S)-3-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 100974553
(6S,9S)-17-butyl-6-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 145178001
[(3S,5S,8S,9S,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 100974566
(3aS,3bS,9aR,9bR,11aR)-9a,11a-dimethyl-1-pentyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 67936901
[(3S,5S,6S,8S,9S,10R,13R,14S,17S)-6-hydroxy-6,10,13-trimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 100974557
5,17-dihydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 14311689
2-(5-bromo-3-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl)-1,3-thiazol-4-one
CID 135564117
[(3S,5S,6R,8S,9S,10R,13R,14S,17S)-6-bromo-6-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 100974560
(8S,10S,13R,17S)-10,13-dimethyl-17-octyl-3-phenyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 134866135
(5S,8S,9S,10S,13R,14S,17S)-17-butyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol
CID 67720240
(1R,2S,11S,12S,16R)-2,16-dimethyl-15-pentyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane
CID 118666734

Frequently Asked Questions

What is the IUPAC name of (5R,6S,8S,9S,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-3'-methylidene-17-octylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,5'-oxolane]-2',3-dione?
The IUPAC name of (5R,6S,8S,9S,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-3'-methylidene-17-octylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,5'-oxolane]-2',3-dione (CID 100995221) is (5R,6S,8S,9S,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-3'-methylidene-17-octylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,5'-oxolane]-2',3-dione.
What is the SMILES notation for (5R,6S,8S,9S,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-3'-methylidene-17-octylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,5'-oxolane]-2',3-dione?
The canonical SMILES for (5R,6S,8S,9S,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-3'-methylidene-17-octylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,5'-oxolane]-2',3-dione is C=C1C[C@]2(C[C@H]3[C@@H]4CC[C@H](CCCCCCCC)[C@@]4(C)CC[C@@H]3[C@@]3(C)CCC(=O)C[C@]23O)OC1=O.
What is the InChIKey of (5R,6S,8S,9S,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-3'-methylidene-17-octylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,5'-oxolane]-2',3-dione?
The InChIKey is GRRWRSQLVUPPCR-KUYXGFPCSA-N. The full InChI is InChI=1S/C31H48O4/c1-5-6-7-8-9-10-11-22-12-13-25-24-20-30(18-21(2)27(33)35-30)31(34)19-23(32)14-17-29(31,4)26(24)15-16-28(22,25)3/h22,24-26,34H,2,5-20H2,1,3-4H3/t22-,24-,25-,26-,28+,29+,30+,31+/m0/s1.
What are the key properties of (5R,6S,8S,9S,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-3'-methylidene-17-octylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,5'-oxolane]-2',3-dione?
(5R,6S,8S,9S,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-3'-methylidene-17-octylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,5'-oxolane]-2',3-dione has a molecular weight of 484.72 g/mol, XLogP of 6.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,8S,9S,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-3'-methylidene-17-octylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,5'-oxolane]-2',3-dione is sourced from PubChem (CID 100995221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).