(5S,7R,10S,13R,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-ol

C24H40O4 — CID 142092230

IUPAC(5S,7R,10S,13R,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-ol
SMILESC[C@H](CO)[C@H]1CCC2C3C(O)C[C@H]4CC5(CC[C@]4(C)C3CC[C@@]21C)OCCO5
InChIInChI=1S/C24H40O4/c1-15(14-25)17-4-5-18-21-19(6-7-23(17,18)3)22(2)8-9-24(27-10-11-28-24)13-16(22)12-20(21)26/h15-21,25-26H,4-14H2,1-3H3/t15-,16+,17-,18?,19?,20?,21?,22+,23-/m1/s1
InChIKeyGCXIAXZFLRABIR-LFRKQOQLSA-N
MW392.58 g/mol
LogP3.99
Rot. Bonds2

About (5S,7R,10S,13R,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-ol

(5S,7R,10S,13R,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-ol (PubChem CID 142092230) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is (5S,7R,10S,13R,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-ol.

Molecular Properties

Compound Name(5S,7R,10S,13R,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-ol
PubChem CID142092230
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name(5S,7R,10S,13R,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-ol
SMILESC[C@H](CO)[C@H]1CCC2C3C(O)C[C@H]4CC5(CC[C@]4(C)C3CC[C@@]21C)OCCO5
InChIInChI=1S/C24H40O4/c1-15(14-25)17-4-5-18-21-19(6-7-23(17,18)3)22(2)8-9-24(27-10-11-28-24)13-16(22)12-20(21)26/h15-21,25-26H,4-14H2,1-3H3/t15-,16+,17-,18?,19?,20?,21?,22+,23-/m1/s1
InChIKeyGCXIAXZFLRABIR-LFRKQOQLSA-N
XLogP3.99
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.58
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5S,7R,10S,13R,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-ol with MolForge

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Related Compounds

(10S,13R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-ol
CID 142092235
(5S,7R,10S,13R,17R)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-ol
CID 154627034
(8R,9S,10S,13R,14S,17R)-7-hydroxy-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 69353423
(4R)-4-[(5S,7R,8R,9S,10S,13R,14S,17R)-7-(methoxymethoxy)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]pentan-1-ol
CID 11442660
(4S)-4-[(5'R,7'R,8'R,9'R,10'S,13'R,14'R,17'R)-7'-hydroxy-10',13'-dimethyl-12'-oxospiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]pentanoic acid
CID 7173498
methyl (4S)-4-[(5S,7R,10S,12S,13R,14S)-7,12-dihydroxy-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]pentanoate
CID 71750349
(3S,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5,5-dimethylhexan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol
CID 153313883
(3R)-3-[(3R,5S,8R,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 140892991
(5R,8R,14R)-10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
CID 45048634
(3S,5R,7R,8R,9S,10S,13R,14S,17R)-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 5284190
(5S,7R,10S,13R)-17-(7-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 168842001
(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 90142459

Frequently Asked Questions

What is the IUPAC name of (5S,7R,10S,13R,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-ol?
The IUPAC name of (5S,7R,10S,13R,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-ol (CID 142092230) is (5S,7R,10S,13R,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-ol.
What is the SMILES notation for (5S,7R,10S,13R,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-ol?
The canonical SMILES for (5S,7R,10S,13R,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-ol is C[C@H](CO)[C@H]1CCC2C3C(O)C[C@H]4CC5(CC[C@]4(C)C3CC[C@@]21C)OCCO5.
What is the InChIKey of (5S,7R,10S,13R,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-ol?
The InChIKey is GCXIAXZFLRABIR-LFRKQOQLSA-N. The full InChI is InChI=1S/C24H40O4/c1-15(14-25)17-4-5-18-21-19(6-7-23(17,18)3)22(2)8-9-24(27-10-11-28-24)13-16(22)12-20(21)26/h15-21,25-26H,4-14H2,1-3H3/t15-,16+,17-,18?,19?,20?,21?,22+,23-/m1/s1.
What are the key properties of (5S,7R,10S,13R,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-ol?
(5S,7R,10S,13R,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-ol has a molecular weight of 392.58 g/mol, XLogP of 3.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R,10S,13R,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-ol is sourced from PubChem (CID 142092230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).