(3R,5S,8R,9S,10S,12S,13S,14S,16R,17R)-17-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol

C29H50O3 — CID 25208133

IUPAC(3R,5S,8R,9S,10S,12S,13S,14S,16R,17R)-17-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol
SMILESC=C(C)C(CC)CC[C@@H](C)[C@H]1[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C29H50O3/c1-7-19(17(2)3)9-8-18(4)27-25(31)15-24-22-11-10-20-14-21(30)12-13-28(20,5)23(22)16-26(32)29(24,27)6/h18-27,30-32H,2,7-16H2,1,3-6H3/t18-,19?,20+,21-,22-,23+,24+,25-,26+,27+,28+,29-/m1/s1
InChIKeyFMNHMKJQPJAHCG-HMZQBNBCSA-N
MW446.72 g/mol
LogP5.97
Rot. Bonds6

About (3R,5S,8R,9S,10S,12S,13S,14S,16R,17R)-17-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol

(3R,5S,8R,9S,10S,12S,13S,14S,16R,17R)-17-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol (PubChem CID 25208133) has the molecular formula C29H50O3 and a molecular weight of 446.72 g/mol. Its IUPAC name is (3R,5S,8R,9S,10S,12S,13S,14S,16R,17R)-17-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol.

Molecular Properties

Compound Name(3R,5S,8R,9S,10S,12S,13S,14S,16R,17R)-17-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol
PubChem CID25208133
Molecular FormulaC29H50O3
Molecular Weight446.72 g/mol
Exact Mass446.38
IUPAC Name(3R,5S,8R,9S,10S,12S,13S,14S,16R,17R)-17-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol
SMILESC=C(C)C(CC)CC[C@@H](C)[C@H]1[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C29H50O3/c1-7-19(17(2)3)9-8-18(4)27-25(31)15-24-22-11-10-20-14-21(30)12-13-28(20,5)23(22)16-26(32)29(24,27)6/h18-27,30-32H,2,7-16H2,1,3-6H3/t18-,19?,20+,21-,22-,23+,24+,25-,26+,27+,28+,29-/m1/s1
InChIKeyFMNHMKJQPJAHCG-HMZQBNBCSA-N
XLogP5.97
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.72
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,5S,8R,9S,10S,12S,13S,14S,16R,17R)-17-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol with MolForge

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Related Compounds

10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol
CID 56660485
(8R,9S,10S,12R,13S,14S,16R,17R)-3,3-dimethoxy-10,13-dimethyl-17-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-12,16-diol
CID 163166902
(5R)-5-[(3R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one
CID 58422808
5-[(3R,5R,8R,9S,10S,12S,13R,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one
CID 158724092
2-[(2R)-2-[(3R,5R,10S,12S,13R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]propanedioic acid
CID 134382951
(4R)-4-[(3S,5S,8R,9S,10S,12R,13R,14S,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 7000965
(4R)-4-[(3S,5S,8S,9R,10R,12R,13S,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 140609403
(4R)-4-[(3R,9S,12S,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 126672053
4-[(3R,12S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 45358122
4-[(3R,5R,8R,9S,10S,12S,14S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 162523132
(4S)-4-[(3R,5R,8S,9R,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 51411346
(4R)-4-[(3S,5S,8S,9R,10S,12R,13S,14R,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 124907310

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,9S,10S,12S,13S,14S,16R,17R)-17-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol?
The IUPAC name of (3R,5S,8R,9S,10S,12S,13S,14S,16R,17R)-17-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol (CID 25208133) is (3R,5S,8R,9S,10S,12S,13S,14S,16R,17R)-17-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol.
What is the SMILES notation for (3R,5S,8R,9S,10S,12S,13S,14S,16R,17R)-17-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol?
The canonical SMILES for (3R,5S,8R,9S,10S,12S,13S,14S,16R,17R)-17-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol is C=C(C)C(CC)CC[C@@H](C)[C@H]1[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.
What is the InChIKey of (3R,5S,8R,9S,10S,12S,13S,14S,16R,17R)-17-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol?
The InChIKey is FMNHMKJQPJAHCG-HMZQBNBCSA-N. The full InChI is InChI=1S/C29H50O3/c1-7-19(17(2)3)9-8-18(4)27-25(31)15-24-22-11-10-20-14-21(30)12-13-28(20,5)23(22)16-26(32)29(24,27)6/h18-27,30-32H,2,7-16H2,1,3-6H3/t18-,19?,20+,21-,22-,23+,24+,25-,26+,27+,28+,29-/m1/s1.
What are the key properties of (3R,5S,8R,9S,10S,12S,13S,14S,16R,17R)-17-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol?
(3R,5S,8R,9S,10S,12S,13S,14S,16R,17R)-17-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol has a molecular weight of 446.72 g/mol, XLogP of 5.97, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8R,9S,10S,12S,13S,14S,16R,17R)-17-[(2R)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,12,16-triol is sourced from PubChem (CID 25208133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).