(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

C29H48O3 — CID 162992886

IUPAC(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
SMILESCC[C@H](C)[C@]1(C)C[C@@H]1[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@H](O)C[C@]12C
InChIInChI=1S/C29H48O3/c1-7-16(2)27(4)14-23(27)17(3)21-10-11-22-20-9-8-18-12-19(30)13-25(32)29(18,6)26(20)24(31)15-28(21,22)5/h8,16-17,19-26,30-32H,7,9-15H2,1-6H3/t16-,17-,19+,20-,21+,22+,23+,24+,25-,26+,27-,28+,29+/m0/s1
InChIKeyLBJHMIPIESMROR-SJRXNXEBSA-N
MW444.70 g/mol
LogP5.58
Rot. Bonds4

About (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

(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 (PubChem CID 162992886) has the molecular formula C29H48O3 and a molecular weight of 444.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162992886
Molecular FormulaC29H48O3
Molecular Weight444.70 g/mol
Exact Mass444.36
IUPAC Name(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
SMILESCC[C@H](C)[C@]1(C)C[C@@H]1[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@H](O)C[C@]12C
InChIInChI=1S/C29H48O3/c1-7-16(2)27(4)14-23(27)17(3)21-10-11-22-20-9-8-18-12-19(30)13-25(32)29(18,6)26(20)24(31)15-28(21,22)5/h8,16-17,19-26,30-32H,7,9-15H2,1-6H3/t16-,17-,19+,20-,21+,22+,23+,24+,25-,26+,27-,28+,29+/m0/s1
InChIKeyLBJHMIPIESMROR-SJRXNXEBSA-N
XLogP5.58
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.70
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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
(1S,3R,8S,9S,10R,11R,13S,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-1,3,11-trihydroxy-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid
CID 162988419
[1,3-dihydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
CID 74397415
(1S,3R,10R,11R,13S)-1,3,11-trihydroxy-10-methyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid
CID 22832238
[(1S,3R,8S,9S,10R,11R,13R,14S,17R)-3,11-dihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
CID 163113688
1-[(1S,3R,8R,9R,10R,11R,13R,14R)-1,3,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 124905331
(8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(1-ethoxyethoxy)propan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 70570557
(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
(1S,3R,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 13324959
(1S,3R,8S,9S,10R,13R,14S,17R)-17-[(Z,2R)-6-hydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 70556137
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](C)[C@]1(C)C[C@@H]1[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@H](O)C[C@]12C.
What is the InChIKey of (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?
The InChIKey is LBJHMIPIESMROR-SJRXNXEBSA-N. The full InChI is InChI=1S/C29H48O3/c1-7-16(2)27(4)14-23(27)17(3)21-10-11-22-20-9-8-18-12-19(30)13-25(32)29(18,6)26(20)24(31)15-28(21,22)5/h8,16-17,19-26,30-32H,7,9-15H2,1-6H3/t16-,17-,19+,20-,21+,22+,23+,24+,25-,26+,27-,28+,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 444.70 g/mol, XLogP of 5.58, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162992886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).