(3S,5R,6S,8R,9R,10S,13S,14R,16R)-6,16-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C21H36O3 — CID 78318686

IUPAC(3S,5R,6S,8R,9R,10S,13S,14R,16R)-6,16-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCO[C@@H]1C[C@@H]2[C@H]3C[C@H](OC)[C@@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]2(C)C1
InChIInChI=1S/C21H36O3/c1-20-7-6-16-15(17(20)10-14(12-20)23-3)11-19(24-4)18-9-13(22)5-8-21(16,18)2/h13-19,22H,5-12H2,1-4H3/t13-,14+,15-,16+,17+,18-,19-,20-,21-/m0/s1
InChIKeyWYUYIZGBJLYKJM-CXAIKJKASA-N
MW336.52 g/mol
LogP4.03
Rot. Bonds2

About (3S,5R,6S,8R,9R,10S,13S,14R,16R)-6,16-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,5R,6S,8R,9R,10S,13S,14R,16R)-6,16-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 78318686) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is (3S,5R,6S,8R,9R,10S,13S,14R,16R)-6,16-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5R,6S,8R,9R,10S,13S,14R,16R)-6,16-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID78318686
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name(3S,5R,6S,8R,9R,10S,13S,14R,16R)-6,16-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCO[C@@H]1C[C@@H]2[C@H]3C[C@H](OC)[C@@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]2(C)C1
InChIInChI=1S/C21H36O3/c1-20-7-6-16-15(17(20)10-14(12-20)23-3)11-19(24-4)18-9-13(22)5-8-21(16,18)2/h13-19,22H,5-12H2,1-4H3/t13-,14+,15-,16+,17+,18-,19-,20-,21-/m0/s1
InChIKeyWYUYIZGBJLYKJM-CXAIKJKASA-N
XLogP4.03
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3R,5S,6S,8R,9R,10S,13R,14R,16R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,16-triol
CID 125028526
(3S,5S,8S,9R,10S,13R,14S,16S)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol
CID 50989077
(6S,9S)-17-[(2S)-2-hydroxyoctan-2-yl]-6-methoxy-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 144955617
(3R,5S,6R,8S,9S,10R,13S,14S,17S)-6-methoxy-10,13-dimethyl-17-(phenylmethoxymethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 86731979
(3S,5S,6R,8S,9S,10R,13S,14S,17S)-6-methoxy-10,13-dimethyl-17-(phenylmethoxymethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 86731976
(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,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,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxetane]-6-ol
CID 130231283
(3S,5S,6R,8R,9R,10R,13S,14R,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,6,17-triol
CID 11877376
(3S,5S,8R,9R,10R,13S,16R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-16-carbonitrile
CID 118580569
[(3R,5R,6S,10R,13R,17R)-17-[(2R)-but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
CID 90391869
[(3S,5S,6R,10R,13S,17S)-10,13-dimethyl-3,6-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane
CID 91748113

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6S,8R,9R,10S,13S,14R,16R)-6,16-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5R,6S,8R,9R,10S,13S,14R,16R)-6,16-dimethoxy-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 78318686) is (3S,5R,6S,8R,9R,10S,13S,14R,16R)-6,16-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,5R,6S,8R,9R,10S,13S,14R,16R)-6,16-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5R,6S,8R,9R,10S,13S,14R,16R)-6,16-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is CO[C@@H]1C[C@@H]2[C@H]3C[C@H](OC)[C@@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]2(C)C1.
What is the InChIKey of (3S,5R,6S,8R,9R,10S,13S,14R,16R)-6,16-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is WYUYIZGBJLYKJM-CXAIKJKASA-N. The full InChI is InChI=1S/C21H36O3/c1-20-7-6-16-15(17(20)10-14(12-20)23-3)11-19(24-4)18-9-13(22)5-8-21(16,18)2/h13-19,22H,5-12H2,1-4H3/t13-,14+,15-,16+,17+,18-,19-,20-,21-/m0/s1.
What are the key properties of (3S,5R,6S,8R,9R,10S,13S,14R,16R)-6,16-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,5R,6S,8R,9R,10S,13S,14R,16R)-6,16-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 336.52 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6S,8R,9R,10S,13S,14R,16R)-6,16-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 78318686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).