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

C37H58O6S — CID 10875924

IUPACmethyl 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
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)C[C@H]1C[C@@H](CS(=O)(=O)c2ccccc2)OO1
InChIInChI=1S/C37H58O6S/c1-25(2)11-10-12-26(3)32-17-18-33-31-16-15-27(21-35(38)41-6)37(5,34(31)19-20-36(32,33)4)23-28-22-29(43-42-28)24-44(39,40)30-13-8-7-9-14-30/h7-9,13-14,25-29,31-34H,10-12,15-24H2,1-6H3/t26-,27+,28-,29+,31+,32-,33+,34+,36-,37+/m1/s1
InChIKeyMPKGOFCJSBJMSN-PTPDYGNGSA-N
MW630.93 g/mol
LogP8.44
Rot. Bonds12

About 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

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 (PubChem CID 10875924) has the molecular formula C37H58O6S and a molecular weight of 630.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID10875924
Molecular FormulaC37H58O6S
Molecular Weight630.93 g/mol
Exact Mass630.40
IUPAC Namemethyl 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
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)C[C@H]1C[C@@H](CS(=O)(=O)c2ccccc2)OO1
InChIInChI=1S/C37H58O6S/c1-25(2)11-10-12-26(3)32-17-18-33-31-16-15-27(21-35(38)41-6)37(5,34(31)19-20-36(32,33)4)23-28-22-29(43-42-28)24-44(39,40)30-13-8-7-9-14-30/h7-9,13-14,25-29,31-34H,10-12,15-24H2,1-6H3/t26-,27+,28-,29+,31+,32-,33+,34+,36-,37+/m1/s1
InChIKeyMPKGOFCJSBJMSN-PTPDYGNGSA-N
XLogP8.44
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.93
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(1S,2S,5R,6R,9S,10R,13S,15R,18R,20S)-18-(benzenesulfonylmethyl)-15-methoxy-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-16,17-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosane
CID 10817570
(1S,5R,13S,15R,18S,20S)-18-(benzenesulfonylmethyl)-1,5-dimethyl-6-(6-methylheptan-2-yl)-16,17-dioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosan-15-ol
CID 134882290
(1S,2S,5R,6R,9S,10R,13S,18R,20R)-18-(benzenesulfonylmethyl)-20-iodo-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-16,17-dioxatetracyclo[11.8.0.02,10.05,9]henicosan-15-one
CID 10509118
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
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
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
(4S,5R,8S,9S,10R,13R,14S,17R)-4-(benzenesulfonyl)-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 10578048
(5R,8S,9S,10R,13R,14S,17R)-4-(benzenesulfonyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 10791834
[(3R,5S,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-3-yl] 2-benzoylbenzoate
CID 10746095
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
[(3S,5S,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-3-yl]oxy-triphenylphosphanium
CID 10033002

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)C[C@H]1C[C@@H](CS(=O)(=O)c2ccccc2)OO1.
What is the InChIKey of 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?
The InChIKey is MPKGOFCJSBJMSN-PTPDYGNGSA-N. The full InChI is InChI=1S/C37H58O6S/c1-25(2)11-10-12-26(3)32-17-18-33-31-16-15-27(21-35(38)41-6)37(5,34(31)19-20-36(32,33)4)23-28-22-29(43-42-28)24-44(39,40)30-13-8-7-9-14-30/h7-9,13-14,25-29,31-34H,10-12,15-24H2,1-6H3/t26-,27+,28-,29+,31+,32-,33+,34+,36-,37+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 630.93 g/mol, XLogP of 8.44, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10875924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).