(8R,9R,10R,13S,14S)-3-(methoxymethoxy)-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol

C22H36O3 — CID 70602264

IUPAC(8R,9R,10R,13S,14S)-3-(methoxymethoxy)-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
SMILESCOCOC1CC[C@@]2(C)C(=CC[C@@H]3[C@H]2CC[C@@]2(C)[C@H]3CCC2(C)O)C1
InChIInChI=1S/C22H36O3/c1-20-10-7-16(25-14-24-4)13-15(20)5-6-17-18(20)8-11-21(2)19(17)9-12-22(21,3)23/h5,16-19,23H,6-14H2,1-4H3/t16?,17-,18-,19+,20+,21+,22?/m1/s1
InChIKeyDTYJSNKEEMPJBP-FNDRZUIMSA-N
MW348.53 g/mol
LogP4.69
Rot. Bonds3

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

(8R,9R,10R,13S,14S)-3-(methoxymethoxy)-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 70602264) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-3-(methoxymethoxy)-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-3-(methoxymethoxy)-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
PubChem CID70602264
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name(8R,9R,10R,13S,14S)-3-(methoxymethoxy)-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
SMILESCOCOC1CC[C@@]2(C)C(=CC[C@@H]3[C@H]2CC[C@@]2(C)[C@H]3CCC2(C)O)C1
InChIInChI=1S/C22H36O3/c1-20-10-7-16(25-14-24-4)13-15(20)5-6-17-18(20)8-11-21(2)19(17)9-12-22(21,3)23/h5,16-19,23H,6-14H2,1-4H3/t16?,17-,18-,19+,20+,21+,22?/m1/s1
InChIKeyDTYJSNKEEMPJBP-FNDRZUIMSA-N
XLogP4.69
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 ≤ 54.69
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 (8R,9R,10R,13S,14S)-3-(methoxymethoxy)-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

[(3S,8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] propanoate
CID 3085209
(3S,8R,9S,10R,13S,14S)-3-(methoxymethoxy)-10,13-dimethyl-17-(4-methylpent-1-ynyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene
CID 102049487
O-[(1R)-1-[(1R,2S,4R,6R,7S,10S,11R,14S)-14-(methoxymethoxy)-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethyl] N,N-dimethylcarbamothioate
CID 46895992
(3S,10R,13S,17S)-3,17-dimethoxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene
CID 167070341
(3S,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxetane]
CID 130231281
(3R,8R,9S,10R,13S,14R,17R)-3-methoxy-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxetane]
CID 11872545
1-[(13S,17S)-3-methoxy-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 130253869
[(8R,9S,10R,13S,14S,17R)-17-bromo-17-(2-iodoacetyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 91146888
(8S,9S,10R,13R,14S,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-3-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 151591595
1-[3-[(4-methoxyphenyl)methoxy]-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 123381269
1-[(3S,8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-phenylmethoxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 71478968
[(3R,8S,9R,10R,13S,14R,17S)-17-cyano-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124837838

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-3-(methoxymethoxy)-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (8R,9R,10R,13S,14S)-3-(methoxymethoxy)-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol (CID 70602264) is (8R,9R,10R,13S,14S)-3-(methoxymethoxy)-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (8R,9R,10R,13S,14S)-3-(methoxymethoxy)-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (8R,9R,10R,13S,14S)-3-(methoxymethoxy)-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol is COCOC1CC[C@@]2(C)C(=CC[C@@H]3[C@H]2CC[C@@]2(C)[C@H]3CCC2(C)O)C1.
What is the InChIKey of (8R,9R,10R,13S,14S)-3-(methoxymethoxy)-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is DTYJSNKEEMPJBP-FNDRZUIMSA-N. The full InChI is InChI=1S/C22H36O3/c1-20-10-7-16(25-14-24-4)13-15(20)5-6-17-18(20)8-11-21(2)19(17)9-12-22(21,3)23/h5,16-19,23H,6-14H2,1-4H3/t16?,17-,18-,19+,20+,21+,22?/m1/s1.
What are the key properties of (8R,9R,10R,13S,14S)-3-(methoxymethoxy)-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?
(8R,9R,10R,13S,14S)-3-(methoxymethoxy)-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 348.53 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-3-(methoxymethoxy)-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 70602264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).