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

C28H49BrO2 — CID 10529322

IUPACmethyl 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
SMILESCOC(=O)CC[C@@]1(C)[C@H](CBr)CC[C@@H]2[C@@H]1CC[C@]1(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]21
InChIInChI=1S/C28H49BrO2/c1-19(2)8-7-9-20(3)23-12-13-24-22-11-10-21(18-29)27(4,17-15-26(30)31-6)25(22)14-16-28(23,24)5/h19-25H,7-18H2,1-6H3/t20-,21+,22+,23-,24+,25+,27+,28-/m1/s1
InChIKeyWRDHSHBUTOOVCP-VMXONCAESA-N
MW497.60 g/mol
LogP8.27
Rot. Bonds9

About 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

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 (PubChem CID 10529322) has the molecular formula C28H49BrO2 and a molecular weight of 497.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID10529322
Molecular FormulaC28H49BrO2
Molecular Weight497.60 g/mol
Exact Mass496.29
IUPAC Namemethyl 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
SMILESCOC(=O)CC[C@@]1(C)[C@H](CBr)CC[C@@H]2[C@@H]1CC[C@]1(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]21
InChIInChI=1S/C28H49BrO2/c1-19(2)8-7-9-20(3)23-12-13-24-22-11-10-21(18-29)27(4,17-15-26(30)31-6)25(22)14-16-28(23,24)5/h19-25H,7-18H2,1-6H3/t20-,21+,22+,23-,24+,25+,27+,28-/m1/s1
InChIKeyWRDHSHBUTOOVCP-VMXONCAESA-N
XLogP8.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 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
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
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 (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
ethane;methyl (4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CID 145213930
methyl 5-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)hexanoate
CID 23400079
[(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
methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 126640718
methyl (4R)-4-[(8R,9S,10S,13R,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 58463084
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
3,4-dibromo-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]phenanthrene
CID 4576917

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CC[C@@]1(C)[C@H](CBr)CC[C@@H]2[C@@H]1CC[C@]1(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]21.
What is the InChIKey of 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?
The InChIKey is WRDHSHBUTOOVCP-VMXONCAESA-N. The full InChI is InChI=1S/C28H49BrO2/c1-19(2)8-7-9-20(3)23-12-13-24-22-11-10-21(18-29)27(4,17-15-26(30)31-6)25(22)14-16-28(23,24)5/h19-25H,7-18H2,1-6H3/t20-,21+,22+,23-,24+,25+,27+,28-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 497.60 g/mol, XLogP of 8.27, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10529322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).