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

C21H32O3 — CID 88861548

IUPAC(3R,5S,8R,9S,10S,13S,14S,16R,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,16,17-triol
SMILESC#C[C@]1(O)[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H32O3/c1-4-21(24)18(23)12-17-15-6-5-13-11-14(22)7-9-19(13,2)16(15)8-10-20(17,21)3/h1,13-18,22-24H,5-12H2,2-3H3/t13-,14+,15+,16-,17-,18+,19-,20-,21-/m0/s1
InChIKeyJZPIBNJWXHUXHF-NGVHUDCCSA-N
MW332.48 g/mol
LogP2.73
Rot. Bonds

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

(3R,5S,8R,9S,10S,13S,14S,16R,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,16,17-triol (PubChem CID 88861548) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (3R,5S,8R,9S,10S,13S,14S,16R,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,16,17-triol.

Molecular Properties

Compound Name(3R,5S,8R,9S,10S,13S,14S,16R,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,16,17-triol
PubChem CID88861548
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(3R,5S,8R,9S,10S,13S,14S,16R,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,16,17-triol
SMILESC#C[C@]1(O)[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H32O3/c1-4-21(24)18(23)12-17-15-6-5-13-11-14(22)7-9-19(13,2)16(15)8-10-20(17,21)3/h1,13-18,22-24H,5-12H2,2-3H3/t13-,14+,15+,16-,17-,18+,19-,20-,21-/m0/s1
InChIKeyJZPIBNJWXHUXHF-NGVHUDCCSA-N
XLogP2.73
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(3S,5R,8R,9R,10S,13S,14R,16S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 131700655
(8R,9R,10S,13S,14S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 66707905
(3R,5S,8R,9S,10S,13S,14R,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11868790
(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
(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,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
(3R,10S,13S,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 53477690
(3R,5S,8S,9R,10S,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 124769024
(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

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,9S,10S,13S,14S,16R,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,16,17-triol?
The IUPAC name of (3R,5S,8R,9S,10S,13S,14S,16R,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,16,17-triol (CID 88861548) is (3R,5S,8R,9S,10S,13S,14S,16R,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,16,17-triol.
What is the SMILES notation for (3R,5S,8R,9S,10S,13S,14S,16R,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,16,17-triol?
The canonical SMILES for (3R,5S,8R,9S,10S,13S,14S,16R,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,16,17-triol is C#C[C@]1(O)[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (3R,5S,8R,9S,10S,13S,14S,16R,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,16,17-triol?
The InChIKey is JZPIBNJWXHUXHF-NGVHUDCCSA-N. The full InChI is InChI=1S/C21H32O3/c1-4-21(24)18(23)12-17-15-6-5-13-11-14(22)7-9-19(13,2)16(15)8-10-20(17,21)3/h1,13-18,22-24H,5-12H2,2-3H3/t13-,14+,15+,16-,17-,18+,19-,20-,21-/m0/s1.
What are the key properties of (3R,5S,8R,9S,10S,13S,14S,16R,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,16,17-triol?
(3R,5S,8R,9S,10S,13S,14S,16R,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,16,17-triol has a molecular weight of 332.48 g/mol, XLogP of 2.73, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8R,9S,10S,13S,14S,16R,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,16,17-triol is sourced from PubChem (CID 88861548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).