(4aR,4bS,6aS,7S,8R,10aS,10bR)-7-methoxy-4a,6a,8-trimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one

C22H34O2 — CID 10936441

IUPAC(4aR,4bS,6aS,7S,8R,10aS,10bR)-7-methoxy-4a,6a,8-trimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one
SMILESCO[C@H]1[C@H](C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C22H34O2/c1-14-5-8-18-17-7-6-15-13-16(23)9-11-21(15,2)19(17)10-12-22(18,3)20(14)24-4/h13-14,17-20H,5-12H2,1-4H3/t14-,17+,18+,19+,20+,21+,22+/m1/s1
InChIKeyLBQBZTLQDCEHJI-FZVWNVPGSA-N
MW330.51 g/mol
LogP5.17
Rot. Bonds1

About (4aR,4bS,6aS,7S,8R,10aS,10bR)-7-methoxy-4a,6a,8-trimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one

(4aR,4bS,6aS,7S,8R,10aS,10bR)-7-methoxy-4a,6a,8-trimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one (PubChem CID 10936441) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is (4aR,4bS,6aS,7S,8R,10aS,10bR)-7-methoxy-4a,6a,8-trimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one.

Molecular Properties

Compound Name(4aR,4bS,6aS,7S,8R,10aS,10bR)-7-methoxy-4a,6a,8-trimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one
PubChem CID10936441
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Name(4aR,4bS,6aS,7S,8R,10aS,10bR)-7-methoxy-4a,6a,8-trimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one
SMILESCO[C@H]1[C@H](C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C22H34O2/c1-14-5-8-18-17-7-6-15-13-16(23)9-11-21(15,2)19(17)10-12-22(18,3)20(14)24-4/h13-14,17-20H,5-12H2,1-4H3/t14-,17+,18+,19+,20+,21+,22+/m1/s1
InChIKeyLBQBZTLQDCEHJI-FZVWNVPGSA-N
XLogP5.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aR,4bS,6aS,7S,8R,10aS,10bR)-7-methoxy-4a,6a,8-trimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one with MolForge

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Related Compounds

(8R,9S,10R,13S,14S,17S)-17-methoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 13215786
(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7985137
(8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162931702
(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 638016
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6013
(8R,9S,10S,13R,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 40785050
(9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 135012819
(17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6432567
(10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methane
CID 143378704
(10R)-10,17-dimethyl-2,6,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 135018372
(8S,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbaldehyde
CID 54418754
(8R,9R,10S,13S,14R,17R)-17-[[(8R,9R,10S,13S,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy-[[(8S,9R,10R,13S,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-methylsilyl]oxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125124666

Frequently Asked Questions

What is the IUPAC name of (4aR,4bS,6aS,7S,8R,10aS,10bR)-7-methoxy-4a,6a,8-trimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one?
The IUPAC name of (4aR,4bS,6aS,7S,8R,10aS,10bR)-7-methoxy-4a,6a,8-trimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one (CID 10936441) is (4aR,4bS,6aS,7S,8R,10aS,10bR)-7-methoxy-4a,6a,8-trimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one.
What is the SMILES notation for (4aR,4bS,6aS,7S,8R,10aS,10bR)-7-methoxy-4a,6a,8-trimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one?
The canonical SMILES for (4aR,4bS,6aS,7S,8R,10aS,10bR)-7-methoxy-4a,6a,8-trimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one is CO[C@H]1[C@H](C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (4aR,4bS,6aS,7S,8R,10aS,10bR)-7-methoxy-4a,6a,8-trimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one?
The InChIKey is LBQBZTLQDCEHJI-FZVWNVPGSA-N. The full InChI is InChI=1S/C22H34O2/c1-14-5-8-18-17-7-6-15-13-16(23)9-11-21(15,2)19(17)10-12-22(18,3)20(14)24-4/h13-14,17-20H,5-12H2,1-4H3/t14-,17+,18+,19+,20+,21+,22+/m1/s1.
What are the key properties of (4aR,4bS,6aS,7S,8R,10aS,10bR)-7-methoxy-4a,6a,8-trimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one?
(4aR,4bS,6aS,7S,8R,10aS,10bR)-7-methoxy-4a,6a,8-trimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one has a molecular weight of 330.51 g/mol, XLogP of 5.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bS,6aS,7S,8R,10aS,10bR)-7-methoxy-4a,6a,8-trimethyl-4,4b,5,6,7,8,9,10,10a,10b,11,12-dodecahydro-3H-chrysen-2-one is sourced from PubChem (CID 10936441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).