(3S,10R,11R,13R,17R)-10,13-dimethyl-17-[(1S)-1-[(2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol

C30H50O2 — CID 162853728

IUPAC(3S,10R,11R,13R,17R)-10,13-dimethyl-17-[(1S)-1-[(2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
SMILESCC(C)[C@@H](C)[C@@]1(C)CC1[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3C(O)C[C@@]21C
InChIInChI=1S/C30H50O2/c1-17(2)19(4)29(6)15-25(29)18(3)23-10-11-24-22-9-8-20-14-21(31)12-13-28(20,5)27(22)26(32)16-30(23,24)7/h8,17-19,21-27,31-32H,9-16H2,1-7H3/t18-,19+,21-,22?,23+,24?,25?,26?,27?,28-,29+,30+/m0/s1
InChIKeyGXYWNVINFDDRJI-CHVFLMBMSA-N
MW442.73 g/mol
LogP6.85
Rot. Bonds4

About (3S,10R,11R,13R,17R)-10,13-dimethyl-17-[(1S)-1-[(2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol

(3S,10R,11R,13R,17R)-10,13-dimethyl-17-[(1S)-1-[(2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol (PubChem CID 162853728) has the molecular formula C30H50O2 and a molecular weight of 442.73 g/mol. Its IUPAC name is (3S,10R,11R,13R,17R)-10,13-dimethyl-17-[(1S)-1-[(2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol.

Molecular Properties

Compound Name(3S,10R,11R,13R,17R)-10,13-dimethyl-17-[(1S)-1-[(2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
PubChem CID162853728
Molecular FormulaC30H50O2
Molecular Weight442.73 g/mol
Exact Mass442.38
IUPAC Name(3S,10R,11R,13R,17R)-10,13-dimethyl-17-[(1S)-1-[(2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
SMILESCC(C)[C@@H](C)[C@@]1(C)CC1[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3C(O)C[C@@]21C
InChIInChI=1S/C30H50O2/c1-17(2)19(4)29(6)15-25(29)18(3)23-10-11-24-22-9-8-20-14-21(31)12-13-28(20,5)27(22)26(32)16-30(23,24)7/h8,17-19,21-27,31-32H,9-16H2,1-7H3/t18-,19+,21-,22?,23+,24?,25?,26?,27?,28-,29+,30+/m0/s1
InChIKeyGXYWNVINFDDRJI-CHVFLMBMSA-N
XLogP6.85
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.73
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,10R,11R,13R,17R)-10,13-dimethyl-17-[(1S)-1-[(2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol with MolForge

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Related Compounds

(3S,10R,11S,13S,17S)-17-(1-diazenylethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 123611387
(3S,8S,9S,10R,11R,13R,14S,17R)-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]phenanthrene-3,11-diol
CID 57154075
(3S,8S,9S,10R,11S,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 145439260
(3S,8S,9S,10R,11S,13R,14S,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 145439254
(3R,8S,9S,10R,11S,13S,14S,16R,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,16,17-tetrol
CID 24967252
(1S,3R,8S,9S,10R,11R,13R,14R,17R)-17-[(1S)-1-[(1R,2S)-2-[(2S)-butan-2-yl]-2-methylcyclopropyl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3,11-triol
CID 162992886
13-(hydroxymethyl)-10-methyl-17-[1-[2-methyl-2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3,11-triol
CID 72954459
(8S,9S,10R,11S,13S,14S,17S)-3,11-dihydroxy-N,N,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 118602737
(3S,8R,9R,10R,11R,13S,14R,17R)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 125035178
(17S)-17-ethanehydrazonoyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 134424998
(3S,7S,8S,9S,10R,13R,14S,17R)-7-methoxy-10,13-dimethyl-17-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163108934
(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 163115850

Frequently Asked Questions

What is the IUPAC name of (3S,10R,11R,13R,17R)-10,13-dimethyl-17-[(1S)-1-[(2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol?
The IUPAC name of (3S,10R,11R,13R,17R)-10,13-dimethyl-17-[(1S)-1-[(2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol (CID 162853728) is (3S,10R,11R,13R,17R)-10,13-dimethyl-17-[(1S)-1-[(2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol.
What is the SMILES notation for (3S,10R,11R,13R,17R)-10,13-dimethyl-17-[(1S)-1-[(2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol?
The canonical SMILES for (3S,10R,11R,13R,17R)-10,13-dimethyl-17-[(1S)-1-[(2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol is CC(C)[C@@H](C)[C@@]1(C)CC1[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3C(O)C[C@@]21C.
What is the InChIKey of (3S,10R,11R,13R,17R)-10,13-dimethyl-17-[(1S)-1-[(2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol?
The InChIKey is GXYWNVINFDDRJI-CHVFLMBMSA-N. The full InChI is InChI=1S/C30H50O2/c1-17(2)19(4)29(6)15-25(29)18(3)23-10-11-24-22-9-8-20-14-21(31)12-13-28(20,5)27(22)26(32)16-30(23,24)7/h8,17-19,21-27,31-32H,9-16H2,1-7H3/t18-,19+,21-,22?,23+,24?,25?,26?,27?,28-,29+,30+/m0/s1.
What are the key properties of (3S,10R,11R,13R,17R)-10,13-dimethyl-17-[(1S)-1-[(2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol?
(3S,10R,11R,13R,17R)-10,13-dimethyl-17-[(1S)-1-[(2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol has a molecular weight of 442.73 g/mol, XLogP of 6.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R,11R,13R,17R)-10,13-dimethyl-17-[(1S)-1-[(2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol is sourced from PubChem (CID 162853728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).