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

C28H38O2 — CID 70071311

IUPAC(8R,9R,10S,13S,14S)-17-methoxy-10,13-dimethyl-3-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
SMILESCOC1(O)CC[C@H]2[C@@H]3CCC4CC(C#Cc5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C28H38O2/c1-26-16-13-21(10-9-20-7-5-4-6-8-20)19-22(26)11-12-23-24(26)14-17-27(2)25(23)15-18-28(27,29)30-3/h4-8,21-25,29H,11-19H2,1-3H3/t21?,22?,23-,24-,25+,26+,27+,28?/m1/s1
InChIKeyGGZWUGBBTVWAFW-KWENSDEDSA-N
MW406.61 g/mol
LogP6.03
Rot. Bonds1

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

(8R,9R,10S,13S,14S)-17-methoxy-10,13-dimethyl-3-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 70071311) has the molecular formula C28H38O2 and a molecular weight of 406.61 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S)-17-methoxy-10,13-dimethyl-3-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8R,9R,10S,13S,14S)-17-methoxy-10,13-dimethyl-3-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
PubChem CID70071311
Molecular FormulaC28H38O2
Molecular Weight406.61 g/mol
Exact Mass406.29
IUPAC Name(8R,9R,10S,13S,14S)-17-methoxy-10,13-dimethyl-3-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
SMILESCOC1(O)CC[C@H]2[C@@H]3CCC4CC(C#Cc5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C28H38O2/c1-26-16-13-21(10-9-20-7-5-4-6-8-20)19-22(26)11-12-23-24(26)14-17-27(2)25(23)15-18-28(27,29)30-3/h4-8,21-25,29H,11-19H2,1-3H3/t21?,22?,23-,24-,25+,26+,27+,28?/m1/s1
InChIKeyGGZWUGBBTVWAFW-KWENSDEDSA-N
XLogP6.03
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

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Related Compounds

(3S,5S,8S,9S,10R,13S,14R,17S)-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 163070095
(3S,5S,8S,9S,10R,13S,14R,17R)-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 163070098
[(3S,5S,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124915023
[(3S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99566410
[(3R,5R,8R,9S,10R,13R,14R,17S)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11867935
[(3S,5S,8S,9R,10S,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124915107
(3S,5S,8R,9S,10S,13S,14S,17S)-17-[2-[4-[2-[(3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]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 71507171
[(3S,5R,8S,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-17-(2-phenylethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 162813555
1-[(5S)-17-benzyl-3-fluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanol
CID 129162666
(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

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13S,14S)-17-methoxy-10,13-dimethyl-3-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8R,9R,10S,13S,14S)-17-methoxy-10,13-dimethyl-3-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol (CID 70071311) is (8R,9R,10S,13S,14S)-17-methoxy-10,13-dimethyl-3-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8R,9R,10S,13S,14S)-17-methoxy-10,13-dimethyl-3-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8R,9R,10S,13S,14S)-17-methoxy-10,13-dimethyl-3-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol is COC1(O)CC[C@H]2[C@@H]3CCC4CC(C#Cc5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of (8R,9R,10S,13S,14S)-17-methoxy-10,13-dimethyl-3-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is GGZWUGBBTVWAFW-KWENSDEDSA-N. The full InChI is InChI=1S/C28H38O2/c1-26-16-13-21(10-9-20-7-5-4-6-8-20)19-22(26)11-12-23-24(26)14-17-27(2)25(23)15-18-28(27,29)30-3/h4-8,21-25,29H,11-19H2,1-3H3/t21?,22?,23-,24-,25+,26+,27+,28?/m1/s1.
What are the key properties of (8R,9R,10S,13S,14S)-17-methoxy-10,13-dimethyl-3-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol?
(8R,9R,10S,13S,14S)-17-methoxy-10,13-dimethyl-3-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 406.61 g/mol, XLogP of 6.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S,13S,14S)-17-methoxy-10,13-dimethyl-3-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 70071311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).