(2R,4aS,4bR,6aS,7S,10aS,10bR,12aR)-2-(methoxymethyl)-6a-methyl-7-(2-methyloxiran-2-yl)-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol

C24H40O3 — CID 169019424

IUPAC(2R,4aS,4bR,6aS,7S,10aS,10bR,12aR)-2-(methoxymethyl)-6a-methyl-7-(2-methyloxiran-2-yl)-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol
SMILESCOC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4(C)CO4)CCC[C@@H]32)C1
InChIInChI=1S/C24H40O3/c1-22-11-9-18-17-10-12-24(25,15-26-3)13-16(17)7-8-19(18)20(22)5-4-6-21(22)23(2)14-27-23/h16-21,25H,4-15H2,1-3H3/t16-,17+,18-,19-,20+,21+,22+,23?,24-/m1/s1
InChIKeyVWEJMFNQGJQUNP-BOJNWVBFSA-N
MW376.58 g/mol
LogP4.81
Rot. Bonds3

About (2R,4aS,4bR,6aS,7S,10aS,10bR,12aR)-2-(methoxymethyl)-6a-methyl-7-(2-methyloxiran-2-yl)-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol

(2R,4aS,4bR,6aS,7S,10aS,10bR,12aR)-2-(methoxymethyl)-6a-methyl-7-(2-methyloxiran-2-yl)-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol (PubChem CID 169019424) has the molecular formula C24H40O3 and a molecular weight of 376.58 g/mol. Its IUPAC name is (2R,4aS,4bR,6aS,7S,10aS,10bR,12aR)-2-(methoxymethyl)-6a-methyl-7-(2-methyloxiran-2-yl)-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol.

Molecular Properties

Compound Name(2R,4aS,4bR,6aS,7S,10aS,10bR,12aR)-2-(methoxymethyl)-6a-methyl-7-(2-methyloxiran-2-yl)-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol
PubChem CID169019424
Molecular FormulaC24H40O3
Molecular Weight376.58 g/mol
Exact Mass376.30
IUPAC Name(2R,4aS,4bR,6aS,7S,10aS,10bR,12aR)-2-(methoxymethyl)-6a-methyl-7-(2-methyloxiran-2-yl)-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol
SMILESCOC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4(C)CO4)CCC[C@@H]32)C1
InChIInChI=1S/C24H40O3/c1-22-11-9-18-17-10-12-24(25,15-26-3)13-16(17)7-8-19(18)20(22)5-4-6-21(22)23(2)14-27-23/h16-21,25H,4-15H2,1-3H3/t16-,17+,18-,19-,20+,21+,22+,23?,24-/m1/s1
InChIKeyVWEJMFNQGJQUNP-BOJNWVBFSA-N
XLogP4.81
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.58
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2R,4aS,4bR,6aS,7S,10aS,10bR,12aR)-2-(methoxymethyl)-6a-methyl-7-(2-methyloxiran-2-yl)-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol with MolForge

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Related Compounds

(2R,4aS,4bR,6aS,7S,10aS,10bR,12aR)-7-(hydroxymethyl)-2-(methoxymethyl)-6a-methyl-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol
CID 165371840
(3S,5S,8R,9R,10S,13S,14S,17R)-3-(methoxymethyl)-13-methyl-17-prop-1-en-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118442722
(3R,5R,8R,9R,10S,13S,14S,17R)-3-(methoxymethyl)-13-methyl-17-prop-1-en-2-yl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118442472
(1S,4aS,4bR,6aS,8R,10aS,10bR,12aS)-N,N-diethyl-8-hydroxy-8-(methoxymethyl)-12a-methyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysene-1-carboxamide
CID 147578322
1-[(1R,2S,5S,7R,11S,12S,15S,16S)-5-hydroxy-5-(methoxymethyl)-16-methyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]ethanone
CID 142332596
(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-methoxy-8-(methoxymethyl)-12a-methyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-ol;(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-(methoxymethyl)-12a-methyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysene-1,8-diol;deuterio(fluoro)methane
CID 167695112
(3R,5R,8R,9R,10S,13R,14S,17S)-3-(methoxymethyl)-13-methyl-17-propyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134274910
(3R,5S,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbaldehyde
CID 156859439
2-bromo-1-[(3R,5R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 146552446
(3S,5S,8R,9R,10S,13S,14S,17S)-17-(3-bromoprop-1-en-2-yl)-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118442725
2-bromo-1-[(1R,2S,5R,7R,10R,11S,13S,14S)-5-hydroxy-5-(methoxymethyl)-14-methyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]ethanone
CID 165371697
(3R,5R,8R,9R,10S,13S,14S)-3,17-dihydroxy-3-(methoxymethyl)-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 167349850

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,4bR,6aS,7S,10aS,10bR,12aR)-2-(methoxymethyl)-6a-methyl-7-(2-methyloxiran-2-yl)-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol?
The IUPAC name of (2R,4aS,4bR,6aS,7S,10aS,10bR,12aR)-2-(methoxymethyl)-6a-methyl-7-(2-methyloxiran-2-yl)-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol (CID 169019424) is (2R,4aS,4bR,6aS,7S,10aS,10bR,12aR)-2-(methoxymethyl)-6a-methyl-7-(2-methyloxiran-2-yl)-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol.
What is the SMILES notation for (2R,4aS,4bR,6aS,7S,10aS,10bR,12aR)-2-(methoxymethyl)-6a-methyl-7-(2-methyloxiran-2-yl)-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol?
The canonical SMILES for (2R,4aS,4bR,6aS,7S,10aS,10bR,12aR)-2-(methoxymethyl)-6a-methyl-7-(2-methyloxiran-2-yl)-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol is COC[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4(C)CO4)CCC[C@@H]32)C1.
What is the InChIKey of (2R,4aS,4bR,6aS,7S,10aS,10bR,12aR)-2-(methoxymethyl)-6a-methyl-7-(2-methyloxiran-2-yl)-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol?
The InChIKey is VWEJMFNQGJQUNP-BOJNWVBFSA-N. The full InChI is InChI=1S/C24H40O3/c1-22-11-9-18-17-10-12-24(25,15-26-3)13-16(17)7-8-19(18)20(22)5-4-6-21(22)23(2)14-27-23/h16-21,25H,4-15H2,1-3H3/t16-,17+,18-,19-,20+,21+,22+,23?,24-/m1/s1.
What are the key properties of (2R,4aS,4bR,6aS,7S,10aS,10bR,12aR)-2-(methoxymethyl)-6a-methyl-7-(2-methyloxiran-2-yl)-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol?
(2R,4aS,4bR,6aS,7S,10aS,10bR,12aR)-2-(methoxymethyl)-6a-methyl-7-(2-methyloxiran-2-yl)-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol has a molecular weight of 376.58 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,4bR,6aS,7S,10aS,10bR,12aR)-2-(methoxymethyl)-6a-methyl-7-(2-methyloxiran-2-yl)-1,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-ol is sourced from PubChem (CID 169019424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).