(1R,3aS,3bR,5aS,9aR,9bS,11aR)-3a,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]chromen-7-one

C27H46O2 — CID 131876103

IUPAC(1R,3aS,3bR,5aS,9aR,9bS,11aR)-3a,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]chromen-7-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4OC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H46O2/c1-18(2)8-7-9-19(3)20-12-16-27(6)22-10-11-23-25(4,15-14-24(28)29-23)21(22)13-17-26(20,27)5/h18-23H,7-17H2,1-6H3/t19-,20-,21+,22-,23+,25-,26-,27+/m1/s1
InChIKeyURJJUHFNMUPCGI-OTFNFBSJSA-N
MW402.66 g/mol
LogP7.40
Rot. Bonds5

About (1R,3aS,3bR,5aS,9aR,9bS,11aR)-3a,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]chromen-7-one

(1R,3aS,3bR,5aS,9aR,9bS,11aR)-3a,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]chromen-7-one (PubChem CID 131876103) has the molecular formula C27H46O2 and a molecular weight of 402.66 g/mol. Its IUPAC name is (1R,3aS,3bR,5aS,9aR,9bS,11aR)-3a,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]chromen-7-one.

Molecular Properties

Compound Name(1R,3aS,3bR,5aS,9aR,9bS,11aR)-3a,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]chromen-7-one
PubChem CID131876103
Molecular FormulaC27H46O2
Molecular Weight402.66 g/mol
Exact Mass402.35
IUPAC Name(1R,3aS,3bR,5aS,9aR,9bS,11aR)-3a,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]chromen-7-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4OC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H46O2/c1-18(2)8-7-9-19(3)20-12-16-27(6)22-10-11-23-25(4,15-14-24(28)29-23)21(22)13-17-26(20,27)5/h18-23H,7-17H2,1-6H3/t19-,20-,21+,22-,23+,25-,26-,27+/m1/s1
InChIKeyURJJUHFNMUPCGI-OTFNFBSJSA-N
XLogP7.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,3aS,3bR,5aS,9aR,9bS,11aR)-3a,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]chromen-7-one with MolForge

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Related Compounds

[(5S,8R,9S,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
CID 20837667
3a,6,10a,12a-tetramethyl-1-(6-methylheptan-2-yl)-2,3,5,5a,6,9,10,12-octahydro-1H-indeno[5,4-g][2]benzoxepin-8-one
CID 78292126
(5S,8S,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 125031078
(5S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 45044348
(8R,9S,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one
CID 90473158
2,6,11,15-tetramethyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.7.1.01,10.02,7.011,15]octadecan-5-one
CID 4281168
(1S,5aR)-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]chromen-7-one
CID 20475
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
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(4S,5S,8S,9R,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162850105
(1R,8S,9R,10R,13S,14R,17S)-1-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
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(9S,10S,13R,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 135022242
(5S,10R,13S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 16758054

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,3bR,5aS,9aR,9bS,11aR)-3a,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]chromen-7-one?
The IUPAC name of (1R,3aS,3bR,5aS,9aR,9bS,11aR)-3a,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]chromen-7-one (CID 131876103) is (1R,3aS,3bR,5aS,9aR,9bS,11aR)-3a,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]chromen-7-one.
What is the SMILES notation for (1R,3aS,3bR,5aS,9aR,9bS,11aR)-3a,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]chromen-7-one?
The canonical SMILES for (1R,3aS,3bR,5aS,9aR,9bS,11aR)-3a,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]chromen-7-one is CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4OC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1R,3aS,3bR,5aS,9aR,9bS,11aR)-3a,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]chromen-7-one?
The InChIKey is URJJUHFNMUPCGI-OTFNFBSJSA-N. The full InChI is InChI=1S/C27H46O2/c1-18(2)8-7-9-19(3)20-12-16-27(6)22-10-11-23-25(4,15-14-24(28)29-23)21(22)13-17-26(20,27)5/h18-23H,7-17H2,1-6H3/t19-,20-,21+,22-,23+,25-,26-,27+/m1/s1.
What are the key properties of (1R,3aS,3bR,5aS,9aR,9bS,11aR)-3a,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]chromen-7-one?
(1R,3aS,3bR,5aS,9aR,9bS,11aR)-3a,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]chromen-7-one has a molecular weight of 402.66 g/mol, XLogP of 7.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,3bR,5aS,9aR,9bS,11aR)-3a,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3b,4,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]chromen-7-one is sourced from PubChem (CID 131876103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).