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

C23H38O3 — CID 154340879

IUPAC[(5R,8R,9S,10S,13S,14S,17R)-3',10-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-13-yl]methanol
SMILESCC1OCCO[C@@]12CC[C@H]1[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]12CO
InChIInChI=1S/C23H38O3/c1-16-23(26-14-13-25-16)12-9-20-18-7-6-17-5-3-4-10-21(17,2)19(18)8-11-22(20,23)15-24/h16-20,24H,3-15H2,1-2H3/t16?,17-,18-,19+,20+,21+,22-,23+/m1/s1
InChIKeyITDUJJWOHUBCSH-MFVAPRPXSA-N
MW362.55 g/mol
LogP4.57
Rot. Bonds1

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

[(5R,8R,9S,10S,13S,14S,17R)-3',10-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-13-yl]methanol (PubChem CID 154340879) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is [(5R,8R,9S,10S,13S,14S,17R)-3',10-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-13-yl]methanol.

Molecular Properties

Compound Name[(5R,8R,9S,10S,13S,14S,17R)-3',10-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-13-yl]methanol
PubChem CID154340879
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Name[(5R,8R,9S,10S,13S,14S,17R)-3',10-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-13-yl]methanol
SMILESCC1OCCO[C@@]12CC[C@H]1[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]12CO
InChIInChI=1S/C23H38O3/c1-16-23(26-14-13-25-16)12-9-20-18-7-6-17-5-3-4-10-21(17,2)19(18)8-11-22(20,23)15-24/h16-20,24H,3-15H2,1-2H3/t16?,17-,18-,19+,20+,21+,22-,23+/m1/s1
InChIKeyITDUJJWOHUBCSH-MFVAPRPXSA-N
XLogP4.57
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.55
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[(9S,10S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dioxolane
CID 142116104
(5S,8R,9S,10S,13R,14R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]
CID 11867840
(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
(5S,8R,9S,10S,13S,14S)-13-(hydroxymethyl)-10-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 118905124
(5R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 11868970
(10S,13R,17S)-17-butyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145261158
(5S,8S,9R,10S,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 7177692
1-[(8R,9R,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 58853049
(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 70568002
N-[1-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylidene]hydroxylamine
CID 90067851

Frequently Asked Questions

What is the IUPAC name of [(5R,8R,9S,10S,13S,14S,17R)-3',10-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-13-yl]methanol?
The IUPAC name of [(5R,8R,9S,10S,13S,14S,17R)-3',10-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-13-yl]methanol (CID 154340879) is [(5R,8R,9S,10S,13S,14S,17R)-3',10-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-13-yl]methanol.
What is the SMILES notation for [(5R,8R,9S,10S,13S,14S,17R)-3',10-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-13-yl]methanol?
The canonical SMILES for [(5R,8R,9S,10S,13S,14S,17R)-3',10-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-13-yl]methanol is CC1OCCO[C@@]12CC[C@H]1[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]12CO.
What is the InChIKey of [(5R,8R,9S,10S,13S,14S,17R)-3',10-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-13-yl]methanol?
The InChIKey is ITDUJJWOHUBCSH-MFVAPRPXSA-N. The full InChI is InChI=1S/C23H38O3/c1-16-23(26-14-13-25-16)12-9-20-18-7-6-17-5-3-4-10-21(17,2)19(18)8-11-22(20,23)15-24/h16-20,24H,3-15H2,1-2H3/t16?,17-,18-,19+,20+,21+,22-,23+/m1/s1.
What are the key properties of [(5R,8R,9S,10S,13S,14S,17R)-3',10-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-13-yl]methanol?
[(5R,8R,9S,10S,13S,14S,17R)-3',10-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-13-yl]methanol has a molecular weight of 362.55 g/mol, XLogP of 4.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,8R,9S,10S,13S,14S,17R)-3',10-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,4-dioxane]-13-yl]methanol is sourced from PubChem (CID 154340879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).