methyl 3-[(3S,3aS,5aR,6S,9aR,9bS)-3-[(2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate

C31H52O4 — CID 90999483

IUPACmethyl 3-[(3S,3aS,5aR,6S,9aR,9bS)-3-[(2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
SMILESC=C(C)C1CC[C@]2(C)[C@H](CC[C@H]3[C@@H]([C@@](C)(O)CC=CC(C)(C)O)CC[C@@]32C)[C@@]1(C)CCC(=O)OC
InChIInChI=1S/C31H52O4/c1-21(2)22-13-20-30(7)25(28(22,5)18-15-26(32)35-9)12-11-23-24(14-19-29(23,30)6)31(8,34)17-10-16-27(3,4)33/h10,16,22-25,33-34H,1,11-15,17-20H2,2-9H3/t22?,23-,24-,25+,28-,29-,30+,31-/m0/s1
InChIKeyLCXMNWRVOPYUAP-XEAXELAKSA-N
MW488.75 g/mol
LogP6.85
Rot. Bonds8

About methyl 3-[(3S,3aS,5aR,6S,9aR,9bS)-3-[(2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate

methyl 3-[(3S,3aS,5aR,6S,9aR,9bS)-3-[(2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate (PubChem CID 90999483) has the molecular formula C31H52O4 and a molecular weight of 488.75 g/mol. Its IUPAC name is methyl 3-[(3S,3aS,5aR,6S,9aR,9bS)-3-[(2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3S,3aS,5aR,6S,9aR,9bS)-3-[(2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
PubChem CID90999483
Molecular FormulaC31H52O4
Molecular Weight488.75 g/mol
Exact Mass488.39
IUPAC Namemethyl 3-[(3S,3aS,5aR,6S,9aR,9bS)-3-[(2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
SMILESC=C(C)C1CC[C@]2(C)[C@H](CC[C@H]3[C@@H]([C@@](C)(O)CC=CC(C)(C)O)CC[C@@]32C)[C@@]1(C)CCC(=O)OC
InChIInChI=1S/C31H52O4/c1-21(2)22-13-20-30(7)25(28(22,5)18-15-26(32)35-9)12-11-23-24(14-19-29(23,30)6)31(8,34)17-10-16-27(3,4)33/h10,16,22-25,33-34H,1,11-15,17-20H2,2-9H3/t22?,23-,24-,25+,28-,29-,30+,31-/m0/s1
InChIKeyLCXMNWRVOPYUAP-XEAXELAKSA-N
XLogP6.85
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.75
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[(3S,3aS,5aR,6S,9aR,9bS)-3-[(2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate with MolForge

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Related Compounds

methyl 3-[4-acetyloxy-3-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 162886909
3-[6,9a,9b-trimethyl-7-prop-1-en-2-yl-3-(2,6,7-trihydroxy-6-methylhept-4-en-2-yl)-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 162879015
4-[(3R,3aR,5aR,6S,7S,9aR,9bR)-3-[(E,2S)-2-hydroxy-6-methoxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]butanoic acid
CID 162935609
methyl 3-[(3S,3aR,5aS,6S,7S,9aR,9bR)-3-[(2S,5S)-5-acetyloxy-2-hydroxy-6-methylhept-6-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 162891295
3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 22215841
3-[4-hydroxy-3-[(E)-2-hydroxy-6-methoxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 155978703
3-[3-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-6,9a,9b-trimethyl-7-prop-1-en-2-yl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 73321057
3-[15-(2-hydroxypropan-2-yl)-4,9,10,13-tetramethyl-3-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoic acid
CID 75587324
methyl 3-[(3S,3aR,5aR,6R,7R,9aR,9bR)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7-(3-hydroxyprop-1-en-2-yl)-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 162853632
ethyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 101060412
methyl 3-[(3S,3aR,4R,6S,7S,9aR,9bR)-3-[(E,2S)-2-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-hydroperoxy-6-methylhept-4-en-2-yl]-4-hydroxy-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 155978699
3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 154790195

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S,3aS,5aR,6S,9aR,9bS)-3-[(2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate?
The IUPAC name of methyl 3-[(3S,3aS,5aR,6S,9aR,9bS)-3-[(2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate (CID 90999483) is methyl 3-[(3S,3aS,5aR,6S,9aR,9bS)-3-[(2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate.
What is the SMILES notation for methyl 3-[(3S,3aS,5aR,6S,9aR,9bS)-3-[(2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate?
The canonical SMILES for methyl 3-[(3S,3aS,5aR,6S,9aR,9bS)-3-[(2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate is C=C(C)C1CC[C@]2(C)[C@H](CC[C@H]3[C@@H]([C@@](C)(O)CC=CC(C)(C)O)CC[C@@]32C)[C@@]1(C)CCC(=O)OC.
What is the InChIKey of methyl 3-[(3S,3aS,5aR,6S,9aR,9bS)-3-[(2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate?
The InChIKey is LCXMNWRVOPYUAP-XEAXELAKSA-N. The full InChI is InChI=1S/C31H52O4/c1-21(2)22-13-20-30(7)25(28(22,5)18-15-26(32)35-9)12-11-23-24(14-19-29(23,30)6)31(8,34)17-10-16-27(3,4)33/h10,16,22-25,33-34H,1,11-15,17-20H2,2-9H3/t22?,23-,24-,25+,28-,29-,30+,31-/m0/s1.
What are the key properties of methyl 3-[(3S,3aS,5aR,6S,9aR,9bS)-3-[(2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate?
methyl 3-[(3S,3aS,5aR,6S,9aR,9bS)-3-[(2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate has a molecular weight of 488.75 g/mol, XLogP of 6.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3S,3aS,5aR,6S,9aR,9bS)-3-[(2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate is sourced from PubChem (CID 90999483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).