(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

C22H34O2 — CID 11867679

IUPAC(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
SMILESC#C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]4CC[C@@](C)(O)[C@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C22H34O2/c1-5-22(24)13-12-19(2)15(14-22)6-7-16-17(19)8-10-20(3)18(16)9-11-21(20,4)23/h1,15-18,23-24H,6-14H2,2-4H3/t15-,16+,17-,18+,19-,20+,21+,22+/m0/s1
InChIKeyDJTOPBVAPKKSCO-PSUOQOADSA-N
MW330.51 g/mol
LogP4.14
Rot. Bonds

About (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

(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 (PubChem CID 11867679) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11867679
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name(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
SMILESC#C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]4CC[C@@](C)(O)[C@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C22H34O2/c1-5-22(24)13-12-19(2)15(14-22)6-7-16-17(19)8-10-20(3)18(16)9-11-21(20,4)23/h1,15-18,23-24H,6-14H2,2-4H3/t15-,16+,17-,18+,19-,20+,21+,22+/m0/s1
InChIKeyDJTOPBVAPKKSCO-PSUOQOADSA-N
XLogP4.14
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.51
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 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,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,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
(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
(10S,13S)-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,3,17-triol
CID 156721625
(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
(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
(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
(3R,5S,8R,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]phenanthrene-3,17-diol
CID 11875889
(3S,5S,17R)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 6429851
(3R,5S,8S,9R,10S,13S,14R,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124833755
(1S,2S,4R,6S,8S,11R,12S,15S,16S)-2,15,16-trimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol
CID 169439614
(3'S,5'S,8'R,9'S,10'R,13'R,14'R)-3'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-carbonitrile
CID 162807673

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C#C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]4CC[C@@](C)(O)[C@]4(C)CC[C@@H]32)C1.
What is the InChIKey of (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?
The InChIKey is DJTOPBVAPKKSCO-PSUOQOADSA-N. The full InChI is InChI=1S/C22H34O2/c1-5-22(24)13-12-19(2)15(14-22)6-7-16-17(19)8-10-20(3)18(16)9-11-21(20,4)23/h1,15-18,23-24H,6-14H2,2-4H3/t15-,16+,17-,18+,19-,20+,21+,22+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 330.51 g/mol, XLogP of 4.14, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11867679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).