(1R,3aR,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-methylidene-1,2,3,3a,5a,6,8,9,10,11-decahydroindeno[4,5-c]isochromen-5-one

C27H42O2 — CID 67608666

IUPAC(1R,3aR,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-methylidene-1,2,3,3a,5a,6,8,9,10,11-decahydroindeno[4,5-c]isochromen-5-one
SMILESC=C1CC[C@]2(C)C3=C(OC(=O)C2C1)[C@@H]1CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC3
InChIInChI=1S/C27H42O2/c1-17(2)8-7-9-19(4)20-10-11-21-24-22(13-15-26(20,21)5)27(6)14-12-18(3)16-23(27)25(28)29-24/h17,19-21,23H,3,7-16H2,1-2,4-6H3/t19-,20-,21+,23?,26-,27-/m1/s1
InChIKeyULJKWCLFMCBFGM-PZOKXIFQSA-N
MW398.63 g/mol
LogP7.45
Rot. Bonds5

About (1R,3aR,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-methylidene-1,2,3,3a,5a,6,8,9,10,11-decahydroindeno[4,5-c]isochromen-5-one

(1R,3aR,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-methylidene-1,2,3,3a,5a,6,8,9,10,11-decahydroindeno[4,5-c]isochromen-5-one (PubChem CID 67608666) has the molecular formula C27H42O2 and a molecular weight of 398.63 g/mol. Its IUPAC name is (1R,3aR,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-methylidene-1,2,3,3a,5a,6,8,9,10,11-decahydroindeno[4,5-c]isochromen-5-one.

Molecular Properties

Compound Name(1R,3aR,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-methylidene-1,2,3,3a,5a,6,8,9,10,11-decahydroindeno[4,5-c]isochromen-5-one
PubChem CID67608666
Molecular FormulaC27H42O2
Molecular Weight398.63 g/mol
Exact Mass398.32
IUPAC Name(1R,3aR,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-methylidene-1,2,3,3a,5a,6,8,9,10,11-decahydroindeno[4,5-c]isochromen-5-one
SMILESC=C1CC[C@]2(C)C3=C(OC(=O)C2C1)[C@@H]1CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC3
InChIInChI=1S/C27H42O2/c1-17(2)8-7-9-19(4)20-10-11-21-24-22(13-15-26(20,21)5)27(6)14-12-18(3)16-23(27)25(28)29-24/h17,19-21,23H,3,7-16H2,1-2,4-6H3/t19-,20-,21+,23?,26-,27-/m1/s1
InChIKeyULJKWCLFMCBFGM-PZOKXIFQSA-N
XLogP7.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,3aR,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-methylidene-1,2,3,3a,5a,6,8,9,10,11-decahydroindeno[4,5-c]isochromen-5-one with MolForge

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Related Compounds

(1R,3aR,5aS,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,5a,6,8,9,10,11-decahydroindeno[4,5-c]isochromene-5,7-dione
CID 50899582
(1R,3aR,5aS,7S,9aS,11aR)-7-fluoro-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-5-one
CID 67609768
(1R,3aR,5aS,7S,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-(2-oxopropoxy)-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-5-one
CID 67609729
(3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170325659
(3S,5S,10S,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91750714
(3R,4R,5R,10S,13R,14S,17S)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162985836
4-ethylidene-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-indene
CID 72511490
(3S,10S,13R,14R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6400602
(3R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 56625046
(5R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-methylidene-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 10000951
(17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 101287844
ethane;methane;3,10,13-trimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 177352545

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-methylidene-1,2,3,3a,5a,6,8,9,10,11-decahydroindeno[4,5-c]isochromen-5-one?
The IUPAC name of (1R,3aR,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-methylidene-1,2,3,3a,5a,6,8,9,10,11-decahydroindeno[4,5-c]isochromen-5-one (CID 67608666) is (1R,3aR,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-methylidene-1,2,3,3a,5a,6,8,9,10,11-decahydroindeno[4,5-c]isochromen-5-one.
What is the SMILES notation for (1R,3aR,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-methylidene-1,2,3,3a,5a,6,8,9,10,11-decahydroindeno[4,5-c]isochromen-5-one?
The canonical SMILES for (1R,3aR,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-methylidene-1,2,3,3a,5a,6,8,9,10,11-decahydroindeno[4,5-c]isochromen-5-one is C=C1CC[C@]2(C)C3=C(OC(=O)C2C1)[C@@H]1CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC3.
What is the InChIKey of (1R,3aR,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-methylidene-1,2,3,3a,5a,6,8,9,10,11-decahydroindeno[4,5-c]isochromen-5-one?
The InChIKey is ULJKWCLFMCBFGM-PZOKXIFQSA-N. The full InChI is InChI=1S/C27H42O2/c1-17(2)8-7-9-19(4)20-10-11-21-24-22(13-15-26(20,21)5)27(6)14-12-18(3)16-23(27)25(28)29-24/h17,19-21,23H,3,7-16H2,1-2,4-6H3/t19-,20-,21+,23?,26-,27-/m1/s1.
What are the key properties of (1R,3aR,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-methylidene-1,2,3,3a,5a,6,8,9,10,11-decahydroindeno[4,5-c]isochromen-5-one?
(1R,3aR,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-methylidene-1,2,3,3a,5a,6,8,9,10,11-decahydroindeno[4,5-c]isochromen-5-one has a molecular weight of 398.63 g/mol, XLogP of 7.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-methylidene-1,2,3,3a,5a,6,8,9,10,11-decahydroindeno[4,5-c]isochromen-5-one is sourced from PubChem (CID 67608666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).