(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

C24H40O2 — CID 7074725

IUPAC(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
SMILESCCC[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@@]5(CO5)[C@H](C)C[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C24H40O2/c1-5-10-24(25)12-9-20-18-7-6-17-14-23(15-26-23)16(2)13-21(17,3)19(18)8-11-22(20,24)4/h16-20,25H,5-15H2,1-4H3/t16-,17+,18-,19-,20-,21+,22+,23-,24+/m1/s1
InChIKeyDWXSJAAPPYYVFJ-PZTYKSJDSA-N
MW360.58 g/mol
LogP5.58
Rot. Bonds2

About (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

(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 (PubChem CID 7074725) has the molecular formula C24H40O2 and a molecular weight of 360.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7074725
Molecular FormulaC24H40O2
Molecular Weight360.58 g/mol
Exact Mass360.30
IUPAC Name(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
SMILESCCC[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@@]5(CO5)[C@H](C)C[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C24H40O2/c1-5-10-24(25)12-9-20-18-7-6-17-14-23(15-26-23)16(2)13-21(17,3)19(18)8-11-22(20,24)4/h16-20,25H,5-15H2,1-4H3/t16-,17+,18-,19-,20-,21+,22+,23-,24+/m1/s1
InChIKeyDWXSJAAPPYYVFJ-PZTYKSJDSA-N
XLogP5.58
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.58
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
10,13-dimethyl-17-propyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 4675618
(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
(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
(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
17-(ethylselanylmethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 3839664
(2R,5S,8S,9S,10S,13S,14R,17S)-17-hydroxy-17-(methoxymethyl)-2,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11876481
(2R,5R,8S,9R,10S,13S,14S,17S)-17-hydroxy-17-(methoxymethyl)-2,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7093871
(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
(2R,5R,8S,9S,10S,13S,14R,17S)-17-hydroxy-17-(methoxymethyl)-2,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11876482
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@@]5(CO5)[C@H](C)C[C@]4(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of (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?
The InChIKey is DWXSJAAPPYYVFJ-PZTYKSJDSA-N. The full InChI is InChI=1S/C24H40O2/c1-5-10-24(25)12-9-20-18-7-6-17-14-23(15-26-23)16(2)13-21(17,3)19(18)8-11-22(20,24)4/h16-20,25H,5-15H2,1-4H3/t16-,17+,18-,19-,20-,21+,22+,23-,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 360.58 g/mol, XLogP of 5.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7074725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).