(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3,3-diol

C20H32O3 — CID 152763644

IUPAC(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3,3-diol
SMILESC[C@]12CCC(O)(O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CO1
InChIInChI=1S/C20H32O3/c1-17-9-10-20(21,22)11-13(17)3-4-14-15(17)5-7-18(2)16(14)6-8-19(18)12-23-19/h13-16,21-22H,3-12H2,1-2H3/t13-,14+,15-,16-,17-,18-,19+/m0/s1
InChIKeyDXESSDLRJDPNHJ-HTOQQRHYSA-N
MW320.47 g/mol
LogP3.48
Rot. Bonds

About (5S,8R,9S,10S,13S,14S,17S)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3,3-diol

(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3,3-diol (PubChem CID 152763644) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (5S,8R,9S,10S,13S,14S,17S)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3,3-diol.

Molecular Properties

Compound Name(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3,3-diol
PubChem CID152763644
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3,3-diol
SMILESC[C@]12CCC(O)(O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CO1
InChIInChI=1S/C20H32O3/c1-17-9-10-20(21,22)11-13(17)3-4-14-15(17)5-7-18(2)16(14)6-8-19(18)12-23-19/h13-16,21-22H,3-12H2,1-2H3/t13-,14+,15-,16-,17-,18-,19+/m0/s1
InChIKeyDXESSDLRJDPNHJ-HTOQQRHYSA-N
XLogP3.48
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5S,8R,9S,10S,13S,14S,17S)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3,3-diol with MolForge

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Related Compounds

(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,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-17-propylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-ol
CID 124898204
(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-propylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-oxirane]-17-ol
CID 7076163
(5R,8R,9R,10S,13S,14S,17R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxetane]
CID 7074702
(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxetane]
CID 99568843
(5R,8S,9S,10S,13S,14R,17R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxetane]
CID 11871990
(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
(5'R,8'R,9'R,10'S,13'S,14'R,17'S)-17'-ethynyl-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
CID 124916693
(3'S,5'S,8'R,9'S,10'S,13'S,14'S)-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 99566385
(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
(5S,8S,9S,10S,13R,14S,17S)-17-butyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol
CID 67720240
(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

Frequently Asked Questions

What is the IUPAC name of (5S,8R,9S,10S,13S,14S,17S)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3,3-diol?
The IUPAC name of (5S,8R,9S,10S,13S,14S,17S)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3,3-diol (CID 152763644) is (5S,8R,9S,10S,13S,14S,17S)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3,3-diol.
What is the SMILES notation for (5S,8R,9S,10S,13S,14S,17S)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3,3-diol?
The canonical SMILES for (5S,8R,9S,10S,13S,14S,17S)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3,3-diol is C[C@]12CCC(O)(O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CO1.
What is the InChIKey of (5S,8R,9S,10S,13S,14S,17S)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3,3-diol?
The InChIKey is DXESSDLRJDPNHJ-HTOQQRHYSA-N. The full InChI is InChI=1S/C20H32O3/c1-17-9-10-20(21,22)11-13(17)3-4-14-15(17)5-7-18(2)16(14)6-8-19(18)12-23-19/h13-16,21-22H,3-12H2,1-2H3/t13-,14+,15-,16-,17-,18-,19+/m0/s1.
What are the key properties of (5S,8R,9S,10S,13S,14S,17S)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3,3-diol?
(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3,3-diol has a molecular weight of 320.47 g/mol, XLogP of 3.48, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9S,10S,13S,14S,17S)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3,3-diol is sourced from PubChem (CID 152763644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).