(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

C23H38O2 — CID 124898204

IUPAC(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
SMILESCCC[C@]1(O)CC[C@@H]2[C@@H]3CC[C@@H]4C[C@@]5(CC[C@]4(C)[C@H]3CC[C@@]21C)CO5
InChIInChI=1S/C23H38O2/c1-4-9-23(24)11-8-19-17-6-5-16-14-22(15-25-22)13-12-20(16,2)18(17)7-10-21(19,23)3/h16-19,24H,4-15H2,1-3H3/t16-,17-,18+,19-,20+,21+,22+,23+/m1/s1
InChIKeyBDIOFUIBSDCUQC-JZWVWRMQSA-N
MW346.56 g/mol
LogP5.33
Rot. Bonds2

About (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

(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 (PubChem CID 124898204) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124898204
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Name(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
SMILESCCC[C@]1(O)CC[C@@H]2[C@@H]3CC[C@@H]4C[C@@]5(CC[C@]4(C)[C@H]3CC[C@@]21C)CO5
InChIInChI=1S/C23H38O2/c1-4-9-23(24)11-8-19-17-6-5-16-14-22(15-25-22)13-12-20(16,2)18(17)7-10-21(19,23)3/h16-19,24H,4-15H2,1-3H3/t16-,17-,18+,19-,20+,21+,22+,23+/m1/s1
InChIKeyBDIOFUIBSDCUQC-JZWVWRMQSA-N
XLogP5.33
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(2R,3S,5S,8R,9R,10S,13S,14R,17S)-2,10,13-trimethyl-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 7074725
10,13-dimethyl-17-propyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 4675618
(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
(5R,8R,9S,10S,13S,14S,17R)-17-ethyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 68753529
(1S,5S,8R,9S,10S,13S,14S,17S)-17-butyl-1,10,13-trimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,3'-dioxolane]-17-ol
CID 88606147
(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
(3'R,8'R,9'S,10'S,13'S,14'S)-3'-(3-hydroxypropyl)-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'-ol
CID 11315355
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC[C@]1(O)CC[C@@H]2[C@@H]3CC[C@@H]4C[C@@]5(CC[C@]4(C)[C@H]3CC[C@@]21C)CO5.
What is the InChIKey of (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?
The InChIKey is BDIOFUIBSDCUQC-JZWVWRMQSA-N. The full InChI is InChI=1S/C23H38O2/c1-4-9-23(24)11-8-19-17-6-5-16-14-22(15-25-22)13-12-20(16,2)18(17)7-10-21(19,23)3/h16-19,24H,4-15H2,1-3H3/t16-,17-,18+,19-,20+,21+,22+,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 346.56 g/mol, XLogP of 5.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124898204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).