(4aS,4bR,10bS,12aS)-12a-ethyl-1,9-dimethoxy-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene

C22H32O2 — CID 173141390

IUPAC(4aS,4bR,10bS,12aS)-12a-ethyl-1,9-dimethoxy-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene
SMILESCC[C@]12CC[C@@H]3c4cc(OC)ccc4CC[C@H]3[C@@H]1CCCC2OC
InChIInChI=1S/C22H32O2/c1-4-22-13-12-17-18(20(22)6-5-7-21(22)24-3)11-9-15-8-10-16(23-2)14-19(15)17/h8,10,14,17-18,20-21H,4-7,9,11-13H2,1-3H3/t17-,18+,20-,21?,22-/m0/s1
InChIKeyQQXDCUSRNYTKTK-QTLBLUDQSA-N
MW328.50 g/mol
LogP5.35
Rot. Bonds3

About (4aS,4bR,10bS,12aS)-12a-ethyl-1,9-dimethoxy-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene

(4aS,4bR,10bS,12aS)-12a-ethyl-1,9-dimethoxy-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene (PubChem CID 173141390) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is (4aS,4bR,10bS,12aS)-12a-ethyl-1,9-dimethoxy-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene.

Molecular Properties

Compound Name(4aS,4bR,10bS,12aS)-12a-ethyl-1,9-dimethoxy-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene
PubChem CID173141390
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name(4aS,4bR,10bS,12aS)-12a-ethyl-1,9-dimethoxy-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene
SMILESCC[C@]12CC[C@@H]3c4cc(OC)ccc4CC[C@H]3[C@@H]1CCCC2OC
InChIInChI=1S/C22H32O2/c1-4-22-13-12-17-18(20(22)6-5-7-21(22)24-3)11-9-15-8-10-16(23-2)14-19(15)17/h8,10,14,17-18,20-21H,4-7,9,11-13H2,1-3H3/t17-,18+,20-,21?,22-/m0/s1
InChIKeyQQXDCUSRNYTKTK-QTLBLUDQSA-N
XLogP5.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aS,4bR,10bS,12aS)-12a-ethyl-1,9-dimethoxy-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene with MolForge

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Related Compounds

[(4bS,6aS,10aS,10bR)-6a-ethyl-3,7-dimethoxy-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-yl] sulfamate
CID 66968840
(4aS,4bS,10bS,12aS)-9-methoxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene
CID 173075604
[(8R,9S,13R,14S)-2-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methanediol
CID 154358673
(NE)-N-[(8R,9S,13S,14S,17S)-13-ethyl-2,17-dimethoxy-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine
CID 173097649
(8S,9S,13R,14S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
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CID 163052602
(8S,9S,13R,14S,17S)-3-methoxy-13,17-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 59630580
[(13S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxyphosphane
CID 144809032
[(8S,9S,13S,14S,17R)-17-ethyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methanol
CID 70474911
(13S,17E)-3-methoxy-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 139263490
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CID 173205600
6-methoxy-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 134188965

Frequently Asked Questions

What is the IUPAC name of (4aS,4bR,10bS,12aS)-12a-ethyl-1,9-dimethoxy-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene?
The IUPAC name of (4aS,4bR,10bS,12aS)-12a-ethyl-1,9-dimethoxy-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene (CID 173141390) is (4aS,4bR,10bS,12aS)-12a-ethyl-1,9-dimethoxy-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene.
What is the SMILES notation for (4aS,4bR,10bS,12aS)-12a-ethyl-1,9-dimethoxy-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene?
The canonical SMILES for (4aS,4bR,10bS,12aS)-12a-ethyl-1,9-dimethoxy-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene is CC[C@]12CC[C@@H]3c4cc(OC)ccc4CC[C@H]3[C@@H]1CCCC2OC.
What is the InChIKey of (4aS,4bR,10bS,12aS)-12a-ethyl-1,9-dimethoxy-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene?
The InChIKey is QQXDCUSRNYTKTK-QTLBLUDQSA-N. The full InChI is InChI=1S/C22H32O2/c1-4-22-13-12-17-18(20(22)6-5-7-21(22)24-3)11-9-15-8-10-16(23-2)14-19(15)17/h8,10,14,17-18,20-21H,4-7,9,11-13H2,1-3H3/t17-,18+,20-,21?,22-/m0/s1.
What are the key properties of (4aS,4bR,10bS,12aS)-12a-ethyl-1,9-dimethoxy-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene?
(4aS,4bR,10bS,12aS)-12a-ethyl-1,9-dimethoxy-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene has a molecular weight of 328.50 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bR,10bS,12aS)-12a-ethyl-1,9-dimethoxy-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene is sourced from PubChem (CID 173141390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).