(3S,3aS,5aR,6S,9aR,9bR)-3a,6-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one

C29H50O3 — CID 11123184

IUPAC(3S,3aS,5aR,6S,9aR,9bR)-3a,6-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one
SMILESCC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC(=O)[C@@](C)(CCC4(C)OCCO4)[C@@H]3CC[C@]21C
InChIInChI=1S/C29H50O3/c1-20(2)8-7-9-21(3)23-11-12-24-22-10-13-26(30)28(5,25(22)14-15-27(23,24)4)16-17-29(6)31-18-19-32-29/h20-25H,7-19H2,1-6H3/t21-,22+,23-,24+,25+,27-,28-/m0/s1
InChIKeyKMOODRWYWFSYQP-DAFOOUPPSA-N
MW446.72 g/mol
LogP7.42
Rot. Bonds8

About (3S,3aS,5aR,6S,9aR,9bR)-3a,6-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one

(3S,3aS,5aR,6S,9aR,9bR)-3a,6-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one (PubChem CID 11123184) has the molecular formula C29H50O3 and a molecular weight of 446.72 g/mol. Its IUPAC name is (3S,3aS,5aR,6S,9aR,9bR)-3a,6-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one.

Molecular Properties

Compound Name(3S,3aS,5aR,6S,9aR,9bR)-3a,6-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one
PubChem CID11123184
Molecular FormulaC29H50O3
Molecular Weight446.72 g/mol
Exact Mass446.38
IUPAC Name(3S,3aS,5aR,6S,9aR,9bR)-3a,6-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one
SMILESCC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC(=O)[C@@](C)(CCC4(C)OCCO4)[C@@H]3CC[C@]21C
InChIInChI=1S/C29H50O3/c1-20(2)8-7-9-21(3)23-11-12-24-22-10-13-26(30)28(5,25(22)14-15-27(23,24)4)16-17-29(6)31-18-19-32-29/h20-25H,7-19H2,1-6H3/t21-,22+,23-,24+,25+,27-,28-/m0/s1
InChIKeyKMOODRWYWFSYQP-DAFOOUPPSA-N
XLogP7.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.72
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,3aS,5aR,6S,9aR,9bR)-3a,6-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-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

(17'-acetyl-10',13'-dimethyl-1'-oxospiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthrene]-11'-yl) acetate
CID 3148349
10,13-Dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)tetradecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-11(2h)-one
CID 560187
(1'S,4S,4'R,9'R,10'S,13'S)-2,2,5',5',9'-pentamethylspiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-6'-one
CID 134142062
2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl 2-methylpropanoate
CID 166520081
(1'R,4R,4'R,9'R,10'S,13'S)-2,2,5',5',9'-pentamethylspiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-6'-one
CID 163071705
(5S,8R,9S,10S,13S,14S,17S)-10,13-Dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 54388685
(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 11100495
(3'aS,7'aS)-7'a-methylspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,7-hexahydroindene]-1'-one
CID 25023483
(5S,8R,9R,10S,13S,14S)-13-methylspiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-one
CID 68172951
6,6-Ethylenedioxy-5alpha-cholestan-3-one
CID 70565263
(4'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-2'-one
CID 132820480
(5S,11R,13S)-11-(2-fluoroethyl)-13-methylspiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 60060953

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5aR,6S,9aR,9bR)-3a,6-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one?
The IUPAC name of (3S,3aS,5aR,6S,9aR,9bR)-3a,6-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one (CID 11123184) is (3S,3aS,5aR,6S,9aR,9bR)-3a,6-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one.
What is the SMILES notation for (3S,3aS,5aR,6S,9aR,9bR)-3a,6-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one?
The canonical SMILES for (3S,3aS,5aR,6S,9aR,9bR)-3a,6-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one is CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC(=O)[C@@](C)(CCC4(C)OCCO4)[C@@H]3CC[C@]21C.
What is the InChIKey of (3S,3aS,5aR,6S,9aR,9bR)-3a,6-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one?
The InChIKey is KMOODRWYWFSYQP-DAFOOUPPSA-N. The full InChI is InChI=1S/C29H50O3/c1-20(2)8-7-9-21(3)23-11-12-24-22-10-13-26(30)28(5,25(22)14-15-27(23,24)4)16-17-29(6)31-18-19-32-29/h20-25H,7-19H2,1-6H3/t21-,22+,23-,24+,25+,27-,28-/m0/s1.
What are the key properties of (3S,3aS,5aR,6S,9aR,9bR)-3a,6-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one?
(3S,3aS,5aR,6S,9aR,9bR)-3a,6-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one has a molecular weight of 446.72 g/mol, XLogP of 7.42, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5aR,6S,9aR,9bR)-3a,6-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-[(2S)-6-methylheptan-2-yl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one is sourced from PubChem (CID 11123184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).