[(3S,5R,6S,7S,10R,11R,13R,17R)-6-acetyloxy-3,5,11-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate

C31H50O7 — CID 163086018

IUPAC[(3S,5R,6S,7S,10R,11R,13R,17R)-6-acetyloxy-3,5,11-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate
SMILESCC(=O)O[C@H]1C2=C([C@H](O)C[C@@]3(C)C2CC[C@@H]3[C@H](C)CCCC(C)C)[C@@]2(C)CC[C@H](O)C[C@]2(O)[C@H]1OC(C)=O
InChIInChI=1S/C31H50O7/c1-17(2)9-8-10-18(3)22-11-12-23-25-26(24(35)16-29(22,23)6)30(7)14-13-21(34)15-31(30,36)28(38-20(5)33)27(25)37-19(4)32/h17-18,21-24,27-28,34-36H,8-16H2,1-7H3/t18-,21+,22-,23?,24-,27+,28+,29-,30-,31+/m1/s1
InChIKeyPLCXDTMXCFEKKN-JFBBIKFASA-N
MW534.73 g/mol
LogP4.70
Rot. Bonds7

About [(3S,5R,6S,7S,10R,11R,13R,17R)-6-acetyloxy-3,5,11-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate

[(3S,5R,6S,7S,10R,11R,13R,17R)-6-acetyloxy-3,5,11-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate (PubChem CID 163086018) has the molecular formula C31H50O7 and a molecular weight of 534.73 g/mol. Its IUPAC name is [(3S,5R,6S,7S,10R,11R,13R,17R)-6-acetyloxy-3,5,11-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate.

Molecular Properties

Compound Name[(3S,5R,6S,7S,10R,11R,13R,17R)-6-acetyloxy-3,5,11-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate
PubChem CID163086018
Molecular FormulaC31H50O7
Molecular Weight534.73 g/mol
Exact Mass534.36
IUPAC Name[(3S,5R,6S,7S,10R,11R,13R,17R)-6-acetyloxy-3,5,11-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate
SMILESCC(=O)O[C@H]1C2=C([C@H](O)C[C@@]3(C)C2CC[C@@H]3[C@H](C)CCCC(C)C)[C@@]2(C)CC[C@H](O)C[C@]2(O)[C@H]1OC(C)=O
InChIInChI=1S/C31H50O7/c1-17(2)9-8-10-18(3)22-11-12-23-25-26(24(35)16-29(22,23)6)30(7)14-13-21(34)15-31(30,36)28(38-20(5)33)27(25)37-19(4)32/h17-18,21-24,27-28,34-36H,8-16H2,1-7H3/t18-,21+,22-,23?,24-,27+,28+,29-,30-,31+/m1/s1
InChIKeyPLCXDTMXCFEKKN-JFBBIKFASA-N
XLogP4.70
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.73
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3S,5R,6S,7S,10R,11R,13R,17R)-6-acetyloxy-3,5,11-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate with MolForge

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Related Compounds

(2R,5S,7R,9S,10S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-ene-5,10-diol
CID 162901071
[(2R,3R,5R,6R,9R,10S,11R,13R,14R,17R)-2,3,5,6,9-pentahydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
CID 162919936
(3S,5R,6R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol
CID 52931308
(3S,5S,6R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 22212667
[(3S,5R,6R,9S,10R,13R,14R,17R)-6-acetyloxy-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 15024158
[(1R,2R,5S,7R,8S,11R,14R,15R,17S)-5,8-diacetyloxy-7-hydroxy-15-methyl-14-[(2R)-6-methylheptan-2-yl]-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-2-yl]methyl acetate
CID 44566203
[(3S,5R,6S,9S,10R,13R,14R,17R)-3,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] benzoate
CID 91703478
[(10S,12R,13R,14S,17R)-2-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-11-oxo-1,2,3,4,5,6,7,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate
CID 141000590
[(3S,5S,6S,9R,10S,11R,13R,14R,17R)-6-acetyloxy-11-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 12041125
[(3S,4S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
CID 71748929
[(5S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 45044363
[(2R,3R,5R,6R,9R,10R,11R,13R,17R)-11-acetyloxy-2,3,5,6,9-pentahydroxy-13-methyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 23425998

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,6S,7S,10R,11R,13R,17R)-6-acetyloxy-3,5,11-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate?
The IUPAC name of [(3S,5R,6S,7S,10R,11R,13R,17R)-6-acetyloxy-3,5,11-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate (CID 163086018) is [(3S,5R,6S,7S,10R,11R,13R,17R)-6-acetyloxy-3,5,11-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate.
What is the SMILES notation for [(3S,5R,6S,7S,10R,11R,13R,17R)-6-acetyloxy-3,5,11-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate?
The canonical SMILES for [(3S,5R,6S,7S,10R,11R,13R,17R)-6-acetyloxy-3,5,11-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate is CC(=O)O[C@H]1C2=C([C@H](O)C[C@@]3(C)C2CC[C@@H]3[C@H](C)CCCC(C)C)[C@@]2(C)CC[C@H](O)C[C@]2(O)[C@H]1OC(C)=O.
What is the InChIKey of [(3S,5R,6S,7S,10R,11R,13R,17R)-6-acetyloxy-3,5,11-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate?
The InChIKey is PLCXDTMXCFEKKN-JFBBIKFASA-N. The full InChI is InChI=1S/C31H50O7/c1-17(2)9-8-10-18(3)22-11-12-23-25-26(24(35)16-29(22,23)6)30(7)14-13-21(34)15-31(30,36)28(38-20(5)33)27(25)37-19(4)32/h17-18,21-24,27-28,34-36H,8-16H2,1-7H3/t18-,21+,22-,23?,24-,27+,28+,29-,30-,31+/m1/s1.
What are the key properties of [(3S,5R,6S,7S,10R,11R,13R,17R)-6-acetyloxy-3,5,11-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate?
[(3S,5R,6S,7S,10R,11R,13R,17R)-6-acetyloxy-3,5,11-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate has a molecular weight of 534.73 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,6S,7S,10R,11R,13R,17R)-6-acetyloxy-3,5,11-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-yl] acetate is sourced from PubChem (CID 163086018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).