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

C20H28O — CID 173075604

IUPAC(4aS,4bS,10bS,12aS)-9-methoxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene
SMILESCOc1ccc2c(c1)[C@H]1CC[C@]3(C)CCCC[C@H]3[C@@H]1CC2
InChIInChI=1S/C20H28O/c1-20-11-4-3-5-19(20)17-9-7-14-6-8-15(21-2)13-18(14)16(17)10-12-20/h6,8,13,16-17,19H,3-5,7,9-12H2,1-2H3/t16-,17+,19-,20-/m0/s1
InChIKeyQTYCSVZWKKFQKZ-HNJRGHQBSA-N
MW284.44 g/mol
LogP5.33
Rot. Bonds1

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

(4aS,4bS,10bS,12aS)-9-methoxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene (PubChem CID 173075604) has the molecular formula C20H28O and a molecular weight of 284.44 g/mol. Its IUPAC name is (4aS,4bS,10bS,12aS)-9-methoxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene.

Molecular Properties

Compound Name(4aS,4bS,10bS,12aS)-9-methoxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene
PubChem CID173075604
Molecular FormulaC20H28O
Molecular Weight284.44 g/mol
Exact Mass284.21
IUPAC Name(4aS,4bS,10bS,12aS)-9-methoxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene
SMILESCOc1ccc2c(c1)[C@H]1CC[C@]3(C)CCCC[C@H]3[C@@H]1CC2
InChIInChI=1S/C20H28O/c1-20-11-4-3-5-19(20)17-9-7-14-6-8-15(21-2)13-18(14)16(17)10-12-20/h6,8,13,16-17,19H,3-5,7,9-12H2,1-2H3/t16-,17+,19-,20-/m0/s1
InChIKeyQTYCSVZWKKFQKZ-HNJRGHQBSA-N
XLogP5.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.44
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,4bS,10bS,12aS)-9-methoxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene?
The IUPAC name of (4aS,4bS,10bS,12aS)-9-methoxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene (CID 173075604) is (4aS,4bS,10bS,12aS)-9-methoxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene.
What is the SMILES notation for (4aS,4bS,10bS,12aS)-9-methoxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene?
The canonical SMILES for (4aS,4bS,10bS,12aS)-9-methoxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene is COc1ccc2c(c1)[C@H]1CC[C@]3(C)CCCC[C@H]3[C@@H]1CC2.
What is the InChIKey of (4aS,4bS,10bS,12aS)-9-methoxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene?
The InChIKey is QTYCSVZWKKFQKZ-HNJRGHQBSA-N. The full InChI is InChI=1S/C20H28O/c1-20-11-4-3-5-19(20)17-9-7-14-6-8-15(21-2)13-18(14)16(17)10-12-20/h6,8,13,16-17,19H,3-5,7,9-12H2,1-2H3/t16-,17+,19-,20-/m0/s1.
What are the key properties of (4aS,4bS,10bS,12aS)-9-methoxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene?
(4aS,4bS,10bS,12aS)-9-methoxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene has a molecular weight of 284.44 g/mol, XLogP of 5.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bS,10bS,12aS)-9-methoxy-12a-methyl-2,3,4,4a,4b,5,6,10b,11,12-decahydro-1H-chrysene is sourced from PubChem (CID 173075604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).