(3R,5S,8S,9S,10S,11S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-ol

C22H36O3 — CID 86731981

IUPAC(3R,5S,8S,9S,10S,11S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-ol
SMILESC=C1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OCOC)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C
InChIInChI=1S/C22H36O3/c1-14-5-8-18-17-7-6-15-11-16(25-13-24-4)9-10-21(15,2)20(17)19(23)12-22(14,18)3/h15-20,23H,1,5-13H2,2-4H3/t15-,16+,17-,18-,19-,20+,21-,22+/m0/s1
InChIKeyRCVBJFKRYPSCNX-QJIXBYGTSA-N
MW348.53 g/mol
LogP4.55
Rot. Bonds3

About (3R,5S,8S,9S,10S,11S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-ol

(3R,5S,8S,9S,10S,11S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-ol (PubChem CID 86731981) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is (3R,5S,8S,9S,10S,11S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-ol.

Molecular Properties

Compound Name(3R,5S,8S,9S,10S,11S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-ol
PubChem CID86731981
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name(3R,5S,8S,9S,10S,11S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-ol
SMILESC=C1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OCOC)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C
InChIInChI=1S/C22H36O3/c1-14-5-8-18-17-7-6-15-11-16(25-13-24-4)9-10-21(15,2)20(17)19(23)12-22(14,18)3/h15-20,23H,1,5-13H2,2-4H3/t15-,16+,17-,18-,19-,20+,21-,22+/m0/s1
InChIKeyRCVBJFKRYPSCNX-QJIXBYGTSA-N
XLogP4.55
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R,5S,8S,9S,10S,11S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-ol with MolForge

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Related Compounds

(8S,9R,10R,13S,14S)-3-(methoxymethoxy)-10-(methoxymethyl)-13-methyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 90373860
[(3S,5R,8S,9S,10S,11S,13S,14S)-11-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 22211668
[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-11-methoxy-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]methanol
CID 86731984
(3R,5S,8R,9R,10R,11R,13S,14R)-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 125035426
(3S,5S,8S,9R,10S,11S,13S,14S)-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 162878639
(3R,5R,8S,10S,11S,13S,14S)-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 50990353
(3S,8S,9S,10S,11S,13S,14S)-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 69202166
(3R,5R,8S,9R,10S,11S,13S,14S)-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 162878640
1-[(3R,5S,8S,9S,10S,11S,13R,14S,17S)-17-(hydroxymethyl)-11-methoxy-3-(methoxymethoxy)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-13-yl]ethanone
CID 126511507
[17-(2-hydroxyacetyl)-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
CID 118159865
(8S,9S,10S,11S,13R,14S,17R)-17-(2-hydroxyethyl)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-ol
CID 141216400
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5R,10S,11R,13S)-11-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
CID 122129520

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S,9S,10S,11S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-ol?
The IUPAC name of (3R,5S,8S,9S,10S,11S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-ol (CID 86731981) is (3R,5S,8S,9S,10S,11S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-ol.
What is the SMILES notation for (3R,5S,8S,9S,10S,11S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-ol?
The canonical SMILES for (3R,5S,8S,9S,10S,11S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-ol is C=C1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OCOC)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C.
What is the InChIKey of (3R,5S,8S,9S,10S,11S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-ol?
The InChIKey is RCVBJFKRYPSCNX-QJIXBYGTSA-N. The full InChI is InChI=1S/C22H36O3/c1-14-5-8-18-17-7-6-15-11-16(25-13-24-4)9-10-21(15,2)20(17)19(23)12-22(14,18)3/h15-20,23H,1,5-13H2,2-4H3/t15-,16+,17-,18-,19-,20+,21-,22+/m0/s1.
What are the key properties of (3R,5S,8S,9S,10S,11S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-ol?
(3R,5S,8S,9S,10S,11S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-ol has a molecular weight of 348.53 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8S,9S,10S,11S,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-ol is sourced from PubChem (CID 86731981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).