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

C28H50O5 — CID 163039749

IUPAC(3R,5S,7R,8R,9S,10R,12S,13R,14R,17R)-17-[(2S,5S)-5,6-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
SMILESC[C@@H](CC[C@](C)(O)C(C)(C)O)[C@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@@]4(C)[C@H]3C[C@H](O)[C@@]21C
InChIInChI=1S/C28H50O5/c1-16(9-12-27(5,33)25(2,3)32)19-7-8-20-24-21(15-23(31)28(19,20)6)26(4)11-10-18(29)13-17(26)14-22(24)30/h16-24,29-33H,7-15H2,1-6H3/t16-,17-,18+,19+,20+,21-,22+,23-,24-,26+,27-,28+/m0/s1
InChIKeyHDFRSFHKPZDWHE-WLRQQSOZSA-N
MW466.70 g/mol
LogP3.89
Rot. Bonds5

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

(3R,5S,7R,8R,9S,10R,12S,13R,14R,17R)-17-[(2S,5S)-5,6-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol (PubChem CID 163039749) has the molecular formula C28H50O5 and a molecular weight of 466.70 g/mol. Its IUPAC name is (3R,5S,7R,8R,9S,10R,12S,13R,14R,17R)-17-[(2S,5S)-5,6-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol.

Molecular Properties

Compound Name(3R,5S,7R,8R,9S,10R,12S,13R,14R,17R)-17-[(2S,5S)-5,6-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
PubChem CID163039749
Molecular FormulaC28H50O5
Molecular Weight466.70 g/mol
Exact Mass466.37
IUPAC Name(3R,5S,7R,8R,9S,10R,12S,13R,14R,17R)-17-[(2S,5S)-5,6-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
SMILESC[C@@H](CC[C@](C)(O)C(C)(C)O)[C@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@@]4(C)[C@H]3C[C@H](O)[C@@]21C
InChIInChI=1S/C28H50O5/c1-16(9-12-27(5,33)25(2,3)32)19-7-8-20-24-21(15-23(31)28(19,20)6)26(4)11-10-18(29)13-17(26)14-22(24)30/h16-24,29-33H,7-15H2,1-6H3/t16-,17-,18+,19+,20+,21-,22+,23-,24-,26+,27-,28+/m0/s1
InChIKeyHDFRSFHKPZDWHE-WLRQQSOZSA-N
XLogP3.89
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.70
LogP ≤ 53.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

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Related Compounds

(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 99573417
(3R,5S,7R,8S,9S,10S,12S,13R,14S,17R)-17-[(2S)-5,5-dichloro-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 162813356
(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 5284263
(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 5284206
(3S,5R,7R,8S,9R,10S,12R,13R,14R,17S)-17-[(2S)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 124914763
(3R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 54129511
(3R,5S,8R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 91068348
(3R,10S,12S,13R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 158173224
(3R,5S,7R,8R,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 170259735
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R,5S)-5,6,7-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 3082572
(3S,5R,7R,8S,9R,10S,12R,13S,14R,17S)-17-[(2R)-4-(dimethylamino)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 124914706
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 139

Frequently Asked Questions

What is the IUPAC name of (3R,5S,7R,8R,9S,10R,12S,13R,14R,17R)-17-[(2S,5S)-5,6-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol?
The IUPAC name of (3R,5S,7R,8R,9S,10R,12S,13R,14R,17R)-17-[(2S,5S)-5,6-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol (CID 163039749) is (3R,5S,7R,8R,9S,10R,12S,13R,14R,17R)-17-[(2S,5S)-5,6-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol.
What is the SMILES notation for (3R,5S,7R,8R,9S,10R,12S,13R,14R,17R)-17-[(2S,5S)-5,6-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol?
The canonical SMILES for (3R,5S,7R,8R,9S,10R,12S,13R,14R,17R)-17-[(2S,5S)-5,6-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol is C[C@@H](CC[C@](C)(O)C(C)(C)O)[C@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@@]4(C)[C@H]3C[C@H](O)[C@@]21C.
What is the InChIKey of (3R,5S,7R,8R,9S,10R,12S,13R,14R,17R)-17-[(2S,5S)-5,6-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol?
The InChIKey is HDFRSFHKPZDWHE-WLRQQSOZSA-N. The full InChI is InChI=1S/C28H50O5/c1-16(9-12-27(5,33)25(2,3)32)19-7-8-20-24-21(15-23(31)28(19,20)6)26(4)11-10-18(29)13-17(26)14-22(24)30/h16-24,29-33H,7-15H2,1-6H3/t16-,17-,18+,19+,20+,21-,22+,23-,24-,26+,27-,28+/m0/s1.
What are the key properties of (3R,5S,7R,8R,9S,10R,12S,13R,14R,17R)-17-[(2S,5S)-5,6-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol?
(3R,5S,7R,8R,9S,10R,12S,13R,14R,17R)-17-[(2S,5S)-5,6-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol has a molecular weight of 466.70 g/mol, XLogP of 3.89, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,7R,8R,9S,10R,12S,13R,14R,17R)-17-[(2S,5S)-5,6-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol is sourced from PubChem (CID 163039749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).