(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

C29H46O4 — CID 67609729

IUPAC(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
SMILESCC(=O)CO[C@H]1CC[C@]2(C)C3=C(OC(=O)[C@H]2C1)[C@@H]1CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC3
InChIInChI=1S/C29H46O4/c1-18(2)8-7-9-19(3)22-10-11-23-26-24(13-15-28(22,23)5)29(6)14-12-21(32-17-20(4)30)16-25(29)27(31)33-26/h18-19,21-23,25H,7-17H2,1-6H3/t19-,21+,22-,23+,25-,28-,29-/m1/s1
InChIKeyVMSBYUUXSMVOJP-UVBARBNSSA-N
MW458.68 g/mol
LogP6.87
Rot. Bonds8

About (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

(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 (PubChem CID 67609729) has the molecular formula C29H46O4 and a molecular weight of 458.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67609729
Molecular FormulaC29H46O4
Molecular Weight458.68 g/mol
Exact Mass458.34
IUPAC Name(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
SMILESCC(=O)CO[C@H]1CC[C@]2(C)C3=C(OC(=O)[C@H]2C1)[C@@H]1CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC3
InChIInChI=1S/C29H46O4/c1-18(2)8-7-9-19(3)22-10-11-23-26-24(13-15-28(22,23)5)29(6)14-12-21(32-17-20(4)30)16-25(29)27(31)33-26/h18-19,21-23,25H,7-17H2,1-6H3/t19-,21+,22-,23+,25-,28-,29-/m1/s1
InChIKeyVMSBYUUXSMVOJP-UVBARBNSSA-N
XLogP6.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.68
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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,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,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
[(1R,3aR,5aS,7S,9aS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methyl-5-methylideneheptan-2-yl]-5-oxo-2,3,3a,5a,6,7,8,9,10,11-decahydro-1H-indeno[4,5-c]isochromen-7-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 50899943
(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
[(3S,5S,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 134922434
(10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-propyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91362881
(2R,5S,7R,9S,10S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-ene-5,10-diol
CID 162901071
[(7R)-7-[(3S,5S,10R,13R,14R,17R)-3-(methoxymethoxy)-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]octyl] acetate
CID 67609595
4-ethylidene-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-indene
CID 72511490

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)CO[C@H]1CC[C@]2(C)C3=C(OC(=O)[C@H]2C1)[C@@H]1CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC3.
What is the InChIKey of (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?
The InChIKey is VMSBYUUXSMVOJP-UVBARBNSSA-N. The full InChI is InChI=1S/C29H46O4/c1-18(2)8-7-9-19(3)22-10-11-23-26-24(13-15-28(22,23)5)29(6)14-12-21(32-17-20(4)30)16-25(29)27(31)33-26/h18-19,21-23,25H,7-17H2,1-6H3/t19-,21+,22-,23+,25-,28-,29-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 458.68 g/mol, XLogP of 6.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67609729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).