(1S)-1-[(5R,8R,9S,10S,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethane-1,2-diol

C21H36O3 — CID 125028210

IUPAC(1S)-1-[(5R,8R,9S,10S,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethane-1,2-diol
SMILESC[C@]12CCCC[C@@H]1CC[C@H]1[C@H]3CC[C@](O)([C@@H](O)CO)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C21H36O3/c1-19-10-4-3-5-14(19)6-7-15-16(19)8-11-20(2)17(15)9-12-21(20,24)18(23)13-22/h14-18,22-24H,3-13H2,1-2H3/t14-,15-,16+,17-,18+,19+,20-,21+/m1/s1
InChIKeyPOBOSGNSIHOBLX-BRIMZJBHSA-N
MW336.52 g/mol
LogP3.50
Rot. Bonds2

About (1S)-1-[(5R,8R,9S,10S,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethane-1,2-diol

(1S)-1-[(5R,8R,9S,10S,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethane-1,2-diol (PubChem CID 125028210) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is (1S)-1-[(5R,8R,9S,10S,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[(5R,8R,9S,10S,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethane-1,2-diol
PubChem CID125028210
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name(1S)-1-[(5R,8R,9S,10S,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethane-1,2-diol
SMILESC[C@]12CCCC[C@@H]1CC[C@H]1[C@H]3CC[C@](O)([C@@H](O)CO)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C21H36O3/c1-19-10-4-3-5-14(19)6-7-15-16(19)8-11-20(2)17(15)9-12-21(20,24)18(23)13-22/h14-18,22-24H,3-13H2,1-2H3/t14-,15-,16+,17-,18+,19+,20-,21+/m1/s1
InChIKeyPOBOSGNSIHOBLX-BRIMZJBHSA-N
XLogP3.50
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

(5R,10S,13S,17R)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 6427802
(5R,8R,9S,10S,13R,14R,17R)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 125027733
(8R,10S,13S,17R)-10,13-dimethyl-17-propan-2-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 165146159
(5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-propan-2-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 155640298
(5S,8S,9R,10S,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 7177692
(5R,8R,9S,10S,13S,14S,17R)-17-ethyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 68753529
[2-acetyloxy-2-(17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl] acetate
CID 4168202
(8R,9R,10S,13S,14S)-17-(2-hydroxyethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 70070599
(10S,13S)-10,13-dimethyl-17-[(propan-2-ylamino)methyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol;hydrochloride
CID 52993184
(5R,8R,9S,10S,13R,14R,17S)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 11867794
(5S,8R,9S,10S,13S,14S,17S)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 99566191
(5R,8R,9S,10S,13S,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 124903162

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(5R,8R,9S,10S,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[(5R,8R,9S,10S,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethane-1,2-diol (CID 125028210) is (1S)-1-[(5R,8R,9S,10S,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[(5R,8R,9S,10S,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[(5R,8R,9S,10S,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethane-1,2-diol is C[C@]12CCCC[C@@H]1CC[C@H]1[C@H]3CC[C@](O)([C@@H](O)CO)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (1S)-1-[(5R,8R,9S,10S,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethane-1,2-diol?
The InChIKey is POBOSGNSIHOBLX-BRIMZJBHSA-N. The full InChI is InChI=1S/C21H36O3/c1-19-10-4-3-5-14(19)6-7-15-16(19)8-11-20(2)17(15)9-12-21(20,24)18(23)13-22/h14-18,22-24H,3-13H2,1-2H3/t14-,15-,16+,17-,18+,19+,20-,21+/m1/s1.
What are the key properties of (1S)-1-[(5R,8R,9S,10S,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethane-1,2-diol?
(1S)-1-[(5R,8R,9S,10S,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethane-1,2-diol has a molecular weight of 336.52 g/mol, XLogP of 3.50, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(5R,8R,9S,10S,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethane-1,2-diol is sourced from PubChem (CID 125028210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).