(3R,5S,7R,8R,9S,10S,13S,14S,17S)-3,7-dihydroxy-5',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,6'-oxane]-2'-one

C24H38O4 — CID 11811224

IUPAC(3R,5S,7R,8R,9S,10S,13S,14S,17S)-3,7-dihydroxy-5',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,6'-oxane]-2'-one
SMILESCC1CCC(=O)O[C@@]12CC[C@H]1[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C24H38O4/c1-14-4-5-20(27)28-24(14)11-8-18-21-17(7-10-23(18,24)3)22(2)9-6-16(25)12-15(22)13-19(21)26/h14-19,21,25-26H,4-13H2,1-3H3/t14?,15-,16+,17-,18-,19+,21+,22-,23-,24-/m0/s1
InChIKeyXHQKFTAZPRNKKA-DVNHCZJJSA-N
MW390.56 g/mol
LogP4.07
Rot. Bonds

About (3R,5S,7R,8R,9S,10S,13S,14S,17S)-3,7-dihydroxy-5',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,6'-oxane]-2'-one

(3R,5S,7R,8R,9S,10S,13S,14S,17S)-3,7-dihydroxy-5',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,6'-oxane]-2'-one (PubChem CID 11811224) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is (3R,5S,7R,8R,9S,10S,13S,14S,17S)-3,7-dihydroxy-5',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,6'-oxane]-2'-one.

Molecular Properties

Compound Name(3R,5S,7R,8R,9S,10S,13S,14S,17S)-3,7-dihydroxy-5',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,6'-oxane]-2'-one
PubChem CID11811224
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name(3R,5S,7R,8R,9S,10S,13S,14S,17S)-3,7-dihydroxy-5',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,6'-oxane]-2'-one
SMILESCC1CCC(=O)O[C@@]12CC[C@H]1[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIInChI=1S/C24H38O4/c1-14-4-5-20(27)28-24(14)11-8-18-21-17(7-10-23(18,24)3)22(2)9-6-16(25)12-15(22)13-19(21)26/h14-19,21,25-26H,4-13H2,1-3H3/t14?,15-,16+,17-,18-,19+,21+,22-,23-,24-/m0/s1
InChIKeyXHQKFTAZPRNKKA-DVNHCZJJSA-N
XLogP4.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.56
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,5S,7R,8R,9S,10S,13S,14S,17S)-3,7-dihydroxy-5',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,6'-oxane]-2'-one with MolForge

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Related Compounds

(3R,5R,7R,8S,9R,10S,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 125028379
(3S,5S,10S,13S,16R,17S)-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 158987058
(3S,10S,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 24893786
(3S,5S,7S,8R,9S,10S,13S,14S,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,7,17-triol
CID 87752246
(1R,5S,8S,10S,17S)-8-hydroxy-5-methyl-18-oxahexacyclo[12.9.0.01,17.04,13.05,10.017,22]tricosan-19-one
CID 71045967
(4aR,4bR,6aS,8S,10aS,10bS,12aR)-8-hydroxy-10a,12a-dimethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]chromen-2-one
CID 92967357
(3R,5S,7R,10S,13R,17S)-17-ethyl-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;hydroxymethanone;yttrium
CID 153399236
(8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 175859074
(3R)-17-ethenyl-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 139309452
(3R,5R,7S,8R,9S,10S,13S,14S,16R,17S)-10,13-dimethyl-16-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 57386176
(3R)-3-[(3R,5S,7S,8R,9S,10S,13R,14S,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]butanoate
CID 169297064
(3R,17R)-10,13-dimethyl-17-(5-methylhexan-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 59305823

Frequently Asked Questions

What is the IUPAC name of (3R,5S,7R,8R,9S,10S,13S,14S,17S)-3,7-dihydroxy-5',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,6'-oxane]-2'-one?
The IUPAC name of (3R,5S,7R,8R,9S,10S,13S,14S,17S)-3,7-dihydroxy-5',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,6'-oxane]-2'-one (CID 11811224) is (3R,5S,7R,8R,9S,10S,13S,14S,17S)-3,7-dihydroxy-5',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,6'-oxane]-2'-one.
What is the SMILES notation for (3R,5S,7R,8R,9S,10S,13S,14S,17S)-3,7-dihydroxy-5',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,6'-oxane]-2'-one?
The canonical SMILES for (3R,5S,7R,8R,9S,10S,13S,14S,17S)-3,7-dihydroxy-5',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,6'-oxane]-2'-one is CC1CCC(=O)O[C@@]12CC[C@H]1[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C.
What is the InChIKey of (3R,5S,7R,8R,9S,10S,13S,14S,17S)-3,7-dihydroxy-5',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,6'-oxane]-2'-one?
The InChIKey is XHQKFTAZPRNKKA-DVNHCZJJSA-N. The full InChI is InChI=1S/C24H38O4/c1-14-4-5-20(27)28-24(14)11-8-18-21-17(7-10-23(18,24)3)22(2)9-6-16(25)12-15(22)13-19(21)26/h14-19,21,25-26H,4-13H2,1-3H3/t14?,15-,16+,17-,18-,19+,21+,22-,23-,24-/m0/s1.
What are the key properties of (3R,5S,7R,8R,9S,10S,13S,14S,17S)-3,7-dihydroxy-5',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,6'-oxane]-2'-one?
(3R,5S,7R,8R,9S,10S,13S,14S,17S)-3,7-dihydroxy-5',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,6'-oxane]-2'-one has a molecular weight of 390.56 g/mol, XLogP of 4.07, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,7R,8R,9S,10S,13S,14S,17S)-3,7-dihydroxy-5',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,6'-oxane]-2'-one is sourced from PubChem (CID 11811224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).