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

C21H32O2 — CID 124916609

IUPAC(3S,5R,8S,9S,10R,13R,14S,17S)-3-ethynyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC#C[C@]1(O)CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]4CC[C@H](O)[C@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C21H32O2/c1-4-21(23)12-11-19(2)14(13-21)5-6-15-16-7-8-18(22)20(16,3)10-9-17(15)19/h1,14-18,22-23H,5-13H2,2-3H3/t14-,15-,16+,17+,18+,19-,20-,21+/m1/s1
InChIKeyFOCZFVYLRBKYGM-DQFVEZSESA-N
MW316.49 g/mol
LogP3.75
Rot. Bonds

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

(3S,5R,8S,9S,10R,13R,14S,17S)-3-ethynyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 124916609) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is (3S,5R,8S,9S,10R,13R,14S,17S)-3-ethynyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(3S,5R,8S,9S,10R,13R,14S,17S)-3-ethynyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID124916609
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name(3S,5R,8S,9S,10R,13R,14S,17S)-3-ethynyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC#C[C@]1(O)CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]4CC[C@H](O)[C@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C21H32O2/c1-4-21(23)12-11-19(2)14(13-21)5-6-15-16-7-8-18(22)20(16,3)10-9-17(15)19/h1,14-18,22-23H,5-13H2,2-3H3/t14-,15-,16+,17+,18+,19-,20-,21+/m1/s1
InChIKeyFOCZFVYLRBKYGM-DQFVEZSESA-N
XLogP3.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

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Related Compounds

(5S,10S,13S,17S)-3-[2-[(5S,10S,13S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethynyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 2754185
(3R,5S,8R,9S,10S,13R,14R,17R)-3-ethynyl-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11867679
(8R,9S,10S,13S,14S,17S)-3-ethynyl-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 87481953
(3S,5S,8R,9S,10S,13S,14S,17S)-3,17-diethynyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 99566155
(3R,5S,8R,9S,10S,13R,14R,17S)-3,17-diethynyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11867691
(3R,5R,8R,9S,10S,13S,14S,17S)-3,17-diethynyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 99566156
3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 3950309
1-[(3S,5S,10S,13S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanone
CID 2754122
(3R,5R,8S,9R,10S,13S,14S,17S)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-thiirane]-17-ol
CID 25423307
(5S,8R,9R,10R,13R,14S,17S)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
CID 7052586
(3S,5R,8S,9R,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-3,17-diol
CID 1150501
(5R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 11868970

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8S,9S,10R,13R,14S,17S)-3-ethynyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (3S,5R,8S,9S,10R,13R,14S,17S)-3-ethynyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol (CID 124916609) is (3S,5R,8S,9S,10R,13R,14S,17S)-3-ethynyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (3S,5R,8S,9S,10R,13R,14S,17S)-3-ethynyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (3S,5R,8S,9S,10R,13R,14S,17S)-3-ethynyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol is C#C[C@]1(O)CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]4CC[C@H](O)[C@]4(C)CC[C@@H]32)C1.
What is the InChIKey of (3S,5R,8S,9S,10R,13R,14S,17S)-3-ethynyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is FOCZFVYLRBKYGM-DQFVEZSESA-N. The full InChI is InChI=1S/C21H32O2/c1-4-21(23)12-11-19(2)14(13-21)5-6-15-16-7-8-18(22)20(16,3)10-9-17(15)19/h1,14-18,22-23H,5-13H2,2-3H3/t14-,15-,16+,17+,18+,19-,20-,21+/m1/s1.
What are the key properties of (3S,5R,8S,9S,10R,13R,14S,17S)-3-ethynyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol?
(3S,5R,8S,9S,10R,13R,14S,17S)-3-ethynyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 316.49 g/mol, XLogP of 3.75, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8S,9S,10R,13R,14S,17S)-3-ethynyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 124916609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).