(3S,5R,8R,9S,10S,11S,12S,13S,14S,17R)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11,12,14-tetrol

C21H36O5 — CID 162842403

IUPAC(3S,5R,8R,9S,10S,11S,12S,13S,14S,17R)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11,12,14-tetrol
SMILESC[C@@H](O)[C@@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@H](O)[C@@H](O)[C@]12C
InChIInChI=1S/C21H36O5/c1-11(22)14-7-9-21(26)15-5-4-12-10-13(23)6-8-19(12,2)16(15)17(24)18(25)20(14,21)3/h11-18,22-26H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16-,17+,18-,19+,20+,21+/m1/s1
InChIKeyHMULQNXCLWSCBL-GFHIZZOVSA-N
MW368.51 g/mol
LogP1.44
Rot. Bonds1

About (3S,5R,8R,9S,10S,11S,12S,13S,14S,17R)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11,12,14-tetrol

(3S,5R,8R,9S,10S,11S,12S,13S,14S,17R)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11,12,14-tetrol (PubChem CID 162842403) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is (3S,5R,8R,9S,10S,11S,12S,13S,14S,17R)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11,12,14-tetrol.

Molecular Properties

Compound Name(3S,5R,8R,9S,10S,11S,12S,13S,14S,17R)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11,12,14-tetrol
PubChem CID162842403
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name(3S,5R,8R,9S,10S,11S,12S,13S,14S,17R)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11,12,14-tetrol
SMILESC[C@@H](O)[C@@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@H](O)[C@@H](O)[C@]12C
InChIInChI=1S/C21H36O5/c1-11(22)14-7-9-21(26)15-5-4-12-10-13(23)6-8-19(12,2)16(15)17(24)18(25)20(14,21)3/h11-18,22-26H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16-,17+,18-,19+,20+,21+/m1/s1
InChIKeyHMULQNXCLWSCBL-GFHIZZOVSA-N
XLogP1.44
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 51.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (3S,5R,8R,9S,10S,11S,12S,13S,14S,17R)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11,12,14-tetrol with MolForge

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Related Compounds

(3S,5S,8R,9S,10S,11S,12S,13S,14S,17R)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11,12,14-tetrol
CID 162842401
(3S,5R,8R,9S,10S,12R,13R,14S,17S)-14-amino-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,12-diol
CID 54474994
(3S,5S,8R,9R,10S,11S,13S,14R,17R)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 124914833
(5R,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 130253955
(3R,8S,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 68570485
(5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57287852
(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6452480
(3S,5S,8S,9R,10S,13S,14S,17R)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11887014
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-5-hydroxy-4-methoxy-6-[(2R,3R,4R,6S)-4-methoxy-6-[(2R,3R,4S,6R)-4-methoxy-2-methyl-6-[[(3S,5S,8R,9S,10S,11S,12S,13S,14S,17S)-11,12,14-trihydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 177471938
(3R,5S,8S,9S,10S,13S,14R,17R)-3-hydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 125035222
(3S,5S,8R,9R,10S,13R,14R,17R)-3-hydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
CID 124918364
(3R,5R,8R,9S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;sulfuric acid
CID 146442694

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8R,9S,10S,11S,12S,13S,14S,17R)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11,12,14-tetrol?
The IUPAC name of (3S,5R,8R,9S,10S,11S,12S,13S,14S,17R)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11,12,14-tetrol (CID 162842403) is (3S,5R,8R,9S,10S,11S,12S,13S,14S,17R)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11,12,14-tetrol.
What is the SMILES notation for (3S,5R,8R,9S,10S,11S,12S,13S,14S,17R)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11,12,14-tetrol?
The canonical SMILES for (3S,5R,8R,9S,10S,11S,12S,13S,14S,17R)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11,12,14-tetrol is C[C@@H](O)[C@@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@H](O)[C@@H](O)[C@]12C.
What is the InChIKey of (3S,5R,8R,9S,10S,11S,12S,13S,14S,17R)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11,12,14-tetrol?
The InChIKey is HMULQNXCLWSCBL-GFHIZZOVSA-N. The full InChI is InChI=1S/C21H36O5/c1-11(22)14-7-9-21(26)15-5-4-12-10-13(23)6-8-19(12,2)16(15)17(24)18(25)20(14,21)3/h11-18,22-26H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16-,17+,18-,19+,20+,21+/m1/s1.
What are the key properties of (3S,5R,8R,9S,10S,11S,12S,13S,14S,17R)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11,12,14-tetrol?
(3S,5R,8R,9S,10S,11S,12S,13S,14S,17R)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11,12,14-tetrol has a molecular weight of 368.51 g/mol, XLogP of 1.44, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8R,9S,10S,11S,12S,13S,14S,17R)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11,12,14-tetrol is sourced from PubChem (CID 162842403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).