(8R,9R,10R,13S,14S)-17-(furan-3-yl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol

C23H32O3 — CID 57312240

IUPAC(8R,9R,10R,13S,14S)-17-(furan-3-yl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CCC(O)CC1=CC[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(O)c1ccoc1
InChIInChI=1S/C23H32O3/c1-21-9-5-17(24)13-15(21)3-4-18-19(21)6-10-22(2)20(18)7-11-23(22,25)16-8-12-26-14-16/h3,8,12,14,17-20,24-25H,4-7,9-11,13H2,1-2H3/t17?,18-,19-,20+,21+,22+,23?/m1/s1
InChIKeyRORRUUFLEVZPCC-LBDSVRDYSA-N
MW356.51 g/mol
LogP4.79
Rot. Bonds1

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

(8R,9R,10R,13S,14S)-17-(furan-3-yl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 57312240) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-17-(furan-3-yl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-17-(furan-3-yl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID57312240
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name(8R,9R,10R,13S,14S)-17-(furan-3-yl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CCC(O)CC1=CC[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(O)c1ccoc1
InChIInChI=1S/C23H32O3/c1-21-9-5-17(24)13-15(21)3-4-18-19(21)6-10-22(2)20(18)7-11-23(22,25)16-8-12-26-14-16/h3,8,12,14,17-20,24-25H,4-7,9-11,13H2,1-2H3/t17?,18-,19-,20+,21+,22+,23?/m1/s1
InChIKeyRORRUUFLEVZPCC-LBDSVRDYSA-N
XLogP4.79
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(3S,8S,9R,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 7725229
(17R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 131965784
(3R,8S,9S,10R,13S,14R,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 11914255
(8R,9R,10R,13S,14S)-17-bromo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 91425385
(3R,8R,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 95560712
(3S,8R,9S,10R,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethylsulfanyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 67748361
(8R,9R,10R,13S,14S)-10,13-dimethyl-17-(trifluoromethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 69043721
(3R,8S,9R,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxetane]-3-ol
CID 7088395
(3S,8R,10R,13S,14S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 146888028
(3S,8R,9S,10R,13R,14R,17S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11867714
(3S,8R,9S,10S,13R,14R,17S)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11867745
(3S,8R,9S,10R,13S,14S)-5',5',10,13-tetramethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxane]-3-ol
CID 130227123

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-17-(furan-3-yl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8R,9R,10R,13S,14S)-17-(furan-3-yl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol (CID 57312240) is (8R,9R,10R,13S,14S)-17-(furan-3-yl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8R,9R,10R,13S,14S)-17-(furan-3-yl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8R,9R,10R,13S,14S)-17-(furan-3-yl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol is C[C@]12CCC(O)CC1=CC[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(O)c1ccoc1.
What is the InChIKey of (8R,9R,10R,13S,14S)-17-(furan-3-yl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is RORRUUFLEVZPCC-LBDSVRDYSA-N. The full InChI is InChI=1S/C23H32O3/c1-21-9-5-17(24)13-15(21)3-4-18-19(21)6-10-22(2)20(18)7-11-23(22,25)16-8-12-26-14-16/h3,8,12,14,17-20,24-25H,4-7,9-11,13H2,1-2H3/t17?,18-,19-,20+,21+,22+,23?/m1/s1.
What are the key properties of (8R,9R,10R,13S,14S)-17-(furan-3-yl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
(8R,9R,10R,13S,14S)-17-(furan-3-yl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 356.51 g/mol, XLogP of 4.79, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-17-(furan-3-yl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 57312240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).