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

C21H36O3 — CID 68730642

IUPAC(3S,6S,8R,9S,10R,13S,14S,17S)-4,4,10,13-tetramethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,17-triol
SMILESCC1(C)C2[C@@H](O)C[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C21H36O3/c1-19(2)16(23)8-10-21(4)14-7-9-20(3)13(5-6-17(20)24)12(14)11-15(22)18(19)21/h12-18,22-24H,5-11H2,1-4H3/t12-,13-,14-,15-,16-,17-,18?,20-,21+/m0/s1
InChIKeyVIGJAAUOMFVSEH-OOBDCHBCSA-N
MW336.52 g/mol
LogP3.36
Rot. Bonds

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

(3S,6S,8R,9S,10R,13S,14S,17S)-4,4,10,13-tetramethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,17-triol (PubChem CID 68730642) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is (3S,6S,8R,9S,10R,13S,14S,17S)-4,4,10,13-tetramethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,17-triol.

Molecular Properties

Compound Name(3S,6S,8R,9S,10R,13S,14S,17S)-4,4,10,13-tetramethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,17-triol
PubChem CID68730642
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name(3S,6S,8R,9S,10R,13S,14S,17S)-4,4,10,13-tetramethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,17-triol
SMILESCC1(C)C2[C@@H](O)C[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C21H36O3/c1-19(2)16(23)8-10-21(4)14-7-9-20(3)13(5-6-17(20)24)12(14)11-15(22)18(19)21/h12-18,22-24H,5-11H2,1-4H3/t12-,13-,14-,15-,16-,17-,18?,20-,21+/m0/s1
InChIKeyVIGJAAUOMFVSEH-OOBDCHBCSA-N
XLogP3.36
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,6S,8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol
CID 151314110
(3S,5S,6S,10R,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol
CID 59890137
(3S,8R,9S,10R,13S,14S,17S)-4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol
CID 69464288
(5S,8R,9S,10R,13S,14S,17S)-6,17-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 154369286
(3S,5S,6S,10R,13S,17S)-3-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,17-diol
CID 88996790
(8R,9R,10R,13S,14S)-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 70359451
(4R,5R,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4,17-diol
CID 15765637
(6S)-6,10,13-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 23644998
(3S,5R,8S,9R,10R,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 927753
(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 142201786
(3S,5S,8S,9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 124916576
(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 15818

Frequently Asked Questions

What is the IUPAC name of (3S,6S,8R,9S,10R,13S,14S,17S)-4,4,10,13-tetramethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,17-triol?
The IUPAC name of (3S,6S,8R,9S,10R,13S,14S,17S)-4,4,10,13-tetramethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,17-triol (CID 68730642) is (3S,6S,8R,9S,10R,13S,14S,17S)-4,4,10,13-tetramethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,17-triol.
What is the SMILES notation for (3S,6S,8R,9S,10R,13S,14S,17S)-4,4,10,13-tetramethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,17-triol?
The canonical SMILES for (3S,6S,8R,9S,10R,13S,14S,17S)-4,4,10,13-tetramethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,17-triol is CC1(C)C2[C@@H](O)C[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC[C@@H]1O.
What is the InChIKey of (3S,6S,8R,9S,10R,13S,14S,17S)-4,4,10,13-tetramethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,17-triol?
The InChIKey is VIGJAAUOMFVSEH-OOBDCHBCSA-N. The full InChI is InChI=1S/C21H36O3/c1-19(2)16(23)8-10-21(4)14-7-9-20(3)13(5-6-17(20)24)12(14)11-15(22)18(19)21/h12-18,22-24H,5-11H2,1-4H3/t12-,13-,14-,15-,16-,17-,18?,20-,21+/m0/s1.
What are the key properties of (3S,6S,8R,9S,10R,13S,14S,17S)-4,4,10,13-tetramethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,17-triol?
(3S,6S,8R,9S,10R,13S,14S,17S)-4,4,10,13-tetramethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,17-triol has a molecular weight of 336.52 g/mol, XLogP of 3.36, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,8R,9S,10R,13S,14S,17S)-4,4,10,13-tetramethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,17-triol is sourced from PubChem (CID 68730642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).