methyl 2-[(3R,3aS,5aR,6R,7S,9aS,9bS)-6-(2-methoxy-2-oxoethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate

C29H50O4 — CID 125031345

IUPACmethyl 2-[(3R,3aS,5aR,6R,7S,9aS,9bS)-6-(2-methoxy-2-oxoethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate
SMILESCOC(=O)C[C@@H]1CC[C@H]2[C@@H](CC[C@@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)[C@]1(C)CC(=O)OC
InChIInChI=1S/C29H50O4/c1-19(2)9-8-10-20(3)23-13-14-24-22-12-11-21(17-26(30)32-6)29(5,18-27(31)33-7)25(22)15-16-28(23,24)4/h19-25H,8-18H2,1-7H3/t20-,21+,22-,23-,24+,25-,28+,29-/m1/s1
InChIKeyNTAQGWHZPYUDNV-QQQKGORZSA-N
MW462.72 g/mol
LogP7.05
Rot. Bonds9

About methyl 2-[(3R,3aS,5aR,6R,7S,9aS,9bS)-6-(2-methoxy-2-oxoethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate

methyl 2-[(3R,3aS,5aR,6R,7S,9aS,9bS)-6-(2-methoxy-2-oxoethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate (PubChem CID 125031345) has the molecular formula C29H50O4 and a molecular weight of 462.72 g/mol. Its IUPAC name is methyl 2-[(3R,3aS,5aR,6R,7S,9aS,9bS)-6-(2-methoxy-2-oxoethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,3aS,5aR,6R,7S,9aS,9bS)-6-(2-methoxy-2-oxoethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate
PubChem CID125031345
Molecular FormulaC29H50O4
Molecular Weight462.72 g/mol
Exact Mass462.37
IUPAC Namemethyl 2-[(3R,3aS,5aR,6R,7S,9aS,9bS)-6-(2-methoxy-2-oxoethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate
SMILESCOC(=O)C[C@@H]1CC[C@H]2[C@@H](CC[C@@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)[C@]1(C)CC(=O)OC
InChIInChI=1S/C29H50O4/c1-19(2)9-8-10-20(3)23-13-14-24-22-12-11-21(17-26(30)32-6)29(5,18-27(31)33-7)25(22)15-16-28(23,24)4/h19-25H,8-18H2,1-7H3/t20-,21+,22-,23-,24+,25-,28+,29-/m1/s1
InChIKeyNTAQGWHZPYUDNV-QQQKGORZSA-N
XLogP7.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(3R,3aS,5aR,6R,7S,9aS,9bS)-6-(2-methoxy-2-oxoethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate with MolForge

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Related Compounds

2-[(3R,3aR,5aS,6S,9aR,9bS)-6-(carboxymethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid
CID 22296627
2-[(3R,3aR,5aS,6S,7R,9aR,9bS)-6-(carboxymethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid
CID 21155369
methyl 3-[(3R,3aR,5aS,6R,7R,9aS,9bS)-7-(bromomethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate
CID 10529322
methyl 2-[(3R,3aR,5aS,6S,7S,9aR,9bS)-6-[[(3S,5S)-5-(benzenesulfonylmethyl)dioxolan-3-yl]methyl]-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate
CID 10875924
methyl (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]phenanthrene-3-carboxylate
CID 141268287
2-[(3aR,6S,7S)-7-(2-aminoethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]ethanol;ethane
CID 145097583
(4R,5S,8S,9S,10R,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]phenanthrene-4-carbaldehyde
CID 102381504
[(3R,4S,5R)-4-acetyloxy-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-3-yl] acetate
CID 45044282
(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
(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
methyl 2-[(3S,3aS,5aS,6S,7S,9aR,9bS)-3-ethyl-6-(2-methoxy-2-oxoethyl)-3a,6-dimethyl-2-oxo-1,3,4,5,5a,7,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-yl]acetate
CID 162853643
N-[(3R,5S,8R,9S,10S,13R,14S)-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-3-yl]acetamide
CID 126611446

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,3aS,5aR,6R,7S,9aS,9bS)-6-(2-methoxy-2-oxoethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate?
The IUPAC name of methyl 2-[(3R,3aS,5aR,6R,7S,9aS,9bS)-6-(2-methoxy-2-oxoethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate (CID 125031345) is methyl 2-[(3R,3aS,5aR,6R,7S,9aS,9bS)-6-(2-methoxy-2-oxoethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate.
What is the SMILES notation for methyl 2-[(3R,3aS,5aR,6R,7S,9aS,9bS)-6-(2-methoxy-2-oxoethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate?
The canonical SMILES for methyl 2-[(3R,3aS,5aR,6R,7S,9aS,9bS)-6-(2-methoxy-2-oxoethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate is COC(=O)C[C@@H]1CC[C@H]2[C@@H](CC[C@@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)[C@]1(C)CC(=O)OC.
What is the InChIKey of methyl 2-[(3R,3aS,5aR,6R,7S,9aS,9bS)-6-(2-methoxy-2-oxoethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate?
The InChIKey is NTAQGWHZPYUDNV-QQQKGORZSA-N. The full InChI is InChI=1S/C29H50O4/c1-19(2)9-8-10-20(3)23-13-14-24-22-12-11-21(17-26(30)32-6)29(5,18-27(31)33-7)25(22)15-16-28(23,24)4/h19-25H,8-18H2,1-7H3/t20-,21+,22-,23-,24+,25-,28+,29-/m1/s1.
What are the key properties of methyl 2-[(3R,3aS,5aR,6R,7S,9aS,9bS)-6-(2-methoxy-2-oxoethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate?
methyl 2-[(3R,3aS,5aR,6R,7S,9aS,9bS)-6-(2-methoxy-2-oxoethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate has a molecular weight of 462.72 g/mol, XLogP of 7.05, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,3aS,5aR,6R,7S,9aS,9bS)-6-(2-methoxy-2-oxoethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate is sourced from PubChem (CID 125031345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).