(6R)-6-[(3R,5R,8R,9S,10R,12S,13R,14S,17R)-3,12-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2,2-dimethylheptan-3-one

C29H50O3 — CID 130210396

IUPAC(6R)-6-[(3R,5R,8R,9S,10R,12S,13R,14S,17R)-3,12-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2,2-dimethylheptan-3-one
SMILESC[C@H](CCC(=O)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@]4(C)C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C29H50O3/c1-18(8-11-24(31)26(2,3)4)21-9-10-22-20-13-14-27(5)17-19(30)12-15-28(27,6)23(20)16-25(32)29(21,22)7/h18-23,25,30,32H,8-17H2,1-7H3/t18-,19-,20+,21-,22+,23+,25+,27-,28-,29-/m1/s1
InChIKeyRHQNGLBFUJSIBE-ACVKRZCCSA-N
MW446.72 g/mol
LogP6.40
Rot. Bonds4

About (6R)-6-[(3R,5R,8R,9S,10R,12S,13R,14S,17R)-3,12-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2,2-dimethylheptan-3-one

(6R)-6-[(3R,5R,8R,9S,10R,12S,13R,14S,17R)-3,12-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2,2-dimethylheptan-3-one (PubChem CID 130210396) has the molecular formula C29H50O3 and a molecular weight of 446.72 g/mol. Its IUPAC name is (6R)-6-[(3R,5R,8R,9S,10R,12S,13R,14S,17R)-3,12-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2,2-dimethylheptan-3-one.

Molecular Properties

Compound Name(6R)-6-[(3R,5R,8R,9S,10R,12S,13R,14S,17R)-3,12-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2,2-dimethylheptan-3-one
PubChem CID130210396
Molecular FormulaC29H50O3
Molecular Weight446.72 g/mol
Exact Mass446.38
IUPAC Name(6R)-6-[(3R,5R,8R,9S,10R,12S,13R,14S,17R)-3,12-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2,2-dimethylheptan-3-one
SMILESC[C@H](CCC(=O)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@]4(C)C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C29H50O3/c1-18(8-11-24(31)26(2,3)4)21-9-10-22-20-13-14-27(5)17-19(30)12-15-28(27,6)23(20)16-25(32)29(21,22)7/h18-23,25,30,32H,8-17H2,1-7H3/t18-,19-,20+,21-,22+,23+,25+,27-,28-,29-/m1/s1
InChIKeyRHQNGLBFUJSIBE-ACVKRZCCSA-N
XLogP6.40
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.72
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (6R)-6-[(3R,5R,8R,9S,10R,12S,13R,14S,17R)-3,12-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2,2-dimethylheptan-3-one with MolForge

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Related Compounds

(4R)-4-[(3R,5S,7R,8R,9S,10R,12S,13R,14S,17R)-3,7,12-trihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 118855414
(4R)-4-[(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 90817460
4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]-3,12-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 5252465
(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
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
(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
(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
(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
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
(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 (6R)-6-[(3R,5R,8R,9S,10R,12S,13R,14S,17R)-3,12-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2,2-dimethylheptan-3-one?
The IUPAC name of (6R)-6-[(3R,5R,8R,9S,10R,12S,13R,14S,17R)-3,12-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2,2-dimethylheptan-3-one (CID 130210396) is (6R)-6-[(3R,5R,8R,9S,10R,12S,13R,14S,17R)-3,12-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2,2-dimethylheptan-3-one.
What is the SMILES notation for (6R)-6-[(3R,5R,8R,9S,10R,12S,13R,14S,17R)-3,12-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2,2-dimethylheptan-3-one?
The canonical SMILES for (6R)-6-[(3R,5R,8R,9S,10R,12S,13R,14S,17R)-3,12-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2,2-dimethylheptan-3-one is C[C@H](CCC(=O)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@]4(C)C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.
What is the InChIKey of (6R)-6-[(3R,5R,8R,9S,10R,12S,13R,14S,17R)-3,12-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2,2-dimethylheptan-3-one?
The InChIKey is RHQNGLBFUJSIBE-ACVKRZCCSA-N. The full InChI is InChI=1S/C29H50O3/c1-18(8-11-24(31)26(2,3)4)21-9-10-22-20-13-14-27(5)17-19(30)12-15-28(27,6)23(20)16-25(32)29(21,22)7/h18-23,25,30,32H,8-17H2,1-7H3/t18-,19-,20+,21-,22+,23+,25+,27-,28-,29-/m1/s1.
What are the key properties of (6R)-6-[(3R,5R,8R,9S,10R,12S,13R,14S,17R)-3,12-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2,2-dimethylheptan-3-one?
(6R)-6-[(3R,5R,8R,9S,10R,12S,13R,14S,17R)-3,12-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2,2-dimethylheptan-3-one has a molecular weight of 446.72 g/mol, XLogP of 6.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(3R,5R,8R,9S,10R,12S,13R,14S,17R)-3,12-dihydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2,2-dimethylheptan-3-one is sourced from PubChem (CID 130210396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).