(1R,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromen-7-one

C27H44OS — CID 70252387

IUPAC(1R,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromen-7-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](C)C[C@H]4SC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H44OS/c1-17(2)8-7-9-18(3)20-10-11-21-25-19(4)16-23-27(6,15-13-24(28)29-23)22(25)12-14-26(20,21)5/h13,15,17-23,25H,7-12,14,16H2,1-6H3/t18-,19+,20-,21+,22+,23-,25+,26-,27-/m1/s1
InChIKeyAEWCUSUEFIZINZ-DNHPKIKFSA-N
MW416.72 g/mol
LogP7.75
Rot. Bonds5

About (1R,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromen-7-one

(1R,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromen-7-one (PubChem CID 70252387) has the molecular formula C27H44OS and a molecular weight of 416.72 g/mol. Its IUPAC name is (1R,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromen-7-one.

Molecular Properties

Compound Name(1R,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromen-7-one
PubChem CID70252387
Molecular FormulaC27H44OS
Molecular Weight416.72 g/mol
Exact Mass416.31
IUPAC Name(1R,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromen-7-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](C)C[C@H]4SC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H44OS/c1-17(2)8-7-9-18(3)20-10-11-21-25-19(4)16-23-27(6,15-13-24(28)29-23)22(25)12-14-26(20,21)5/h13,15,17-23,25H,7-12,14,16H2,1-6H3/t18-,19+,20-,21+,22+,23-,25+,26-,27-/m1/s1
InChIKeyAEWCUSUEFIZINZ-DNHPKIKFSA-N
XLogP7.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.72
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromen-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,9aR,11aR)-4,6,9a,11a-tetramethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 10158802
7,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22620839
(4S,5R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
CID 45044284
(3S,4S,5R,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
CID 124920057
(5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-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 5284270
(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 23427634
(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
(5R,7R,8S,9S,10R,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 125030036
10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 145097589
(5R,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 12724566
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-ol
CID 543630
(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

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromen-7-one?
The IUPAC name of (1R,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromen-7-one (CID 70252387) is (1R,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromen-7-one.
What is the SMILES notation for (1R,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromen-7-one?
The canonical SMILES for (1R,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromen-7-one is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](C)C[C@H]4SC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1R,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromen-7-one?
The InChIKey is AEWCUSUEFIZINZ-DNHPKIKFSA-N. The full InChI is InChI=1S/C27H44OS/c1-17(2)8-7-9-18(3)20-10-11-21-25-19(4)16-23-27(6,15-13-24(28)29-23)22(25)12-14-26(20,21)5/h13,15,17-23,25H,7-12,14,16H2,1-6H3/t18-,19+,20-,21+,22+,23-,25+,26-,27-/m1/s1.
What are the key properties of (1R,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromen-7-one?
(1R,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromen-7-one has a molecular weight of 416.72 g/mol, XLogP of 7.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,3bS,4S,5aR,9aR,9bS,11aR)-4,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]thiochromen-7-one is sourced from PubChem (CID 70252387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).