6-[(3aS,6S,7R,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2-methylhept-2-enoic acid

C30H44O4 — CID 129316535

IUPAC6-[(3aS,6S,7R,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2-methylhept-2-enoic acid
SMILESC=C(C)[C@H]1CCC2C(=CC[C@]3(C)C(=C(C)CCC=C(C)C(=O)O)CC[C@@]23C)[C@@]1(C)CCC(=O)O
InChIInChI=1S/C30H44O4/c1-19(2)22-11-12-25-24(28(22,5)16-15-26(31)32)14-18-29(6)23(13-17-30(25,29)7)20(3)9-8-10-21(4)27(33)34/h10,14,22,25H,1,8-9,11-13,15-18H2,2-7H3,(H,31,32)(H,33,34)/t22-,25?,28+,29-,30+/m1/s1
InChIKeyQOIBKZDJHBYYMX-WMOWHGPUSA-N
MW468.68 g/mol
LogP7.72
Rot. Bonds8

About 6-[(3aS,6S,7R,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2-methylhept-2-enoic acid

6-[(3aS,6S,7R,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2-methylhept-2-enoic acid (PubChem CID 129316535) has the molecular formula C30H44O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is 6-[(3aS,6S,7R,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2-methylhept-2-enoic acid.

Molecular Properties

Compound Name6-[(3aS,6S,7R,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2-methylhept-2-enoic acid
PubChem CID129316535
Molecular FormulaC30H44O4
Molecular Weight468.68 g/mol
Exact Mass468.32
IUPAC Name6-[(3aS,6S,7R,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2-methylhept-2-enoic acid
SMILESC=C(C)[C@H]1CCC2C(=CC[C@]3(C)C(=C(C)CCC=C(C)C(=O)O)CC[C@@]23C)[C@@]1(C)CCC(=O)O
InChIInChI=1S/C30H44O4/c1-19(2)22-11-12-25-24(28(22,5)16-15-26(31)32)14-18-29(6)23(13-17-30(25,29)7)20(3)9-8-10-21(4)27(33)34/h10,14,22,25H,1,8-9,11-13,15-18H2,2-7H3,(H,31,32)(H,33,34)/t22-,25?,28+,29-,30+/m1/s1
InChIKeyQOIBKZDJHBYYMX-WMOWHGPUSA-N
XLogP7.72
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[(3aS,6S,7R,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2-methylhept-2-enoic acid with MolForge

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Related Compounds

methyl (Z,6Z)-6-[(3aS,6S,7S,9aS,9bS)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2-methylhept-2-enoate
CID 46174605
3-[(3aS,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-oxo-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid
CID 11035347
(E)-6-[6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
CID 6392422
(E,6R)-6-[(3S,3aR,6R,7R,9aR,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
CID 92961390
6-[6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
CID 72661781
3-[(3R,3aR,5aS,6S,7S,9bR)-3a,6,9b-trimethyl-3-[(2R)-6-methylhept-5-en-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 11259251
3-[(1S,2S,4aR,6aR,10aR,10bS,12aS)-1,4a,6a,9,9,10b-hexamethyl-2-prop-1-en-2-yl-3,4,6,7,8,10,10a,11,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid
CID 162879177
(6S)-6-[(3S,3aR,6S,7R,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-6-hydroxy-2-methyl-3-methylidene-4-oxoheptanoic acid
CID 101390710
3-[(2S,3R,3aR,6S,7S,8S,9bS)-2,8-dihydroxy-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 138534654
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
(E)-6-[(4S,8R,9R,13R,17R)-3-hydroxy-4-(hydroxymethyl)-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 5320995
(E)-2-methylnon-2-enedioic acid
CID 87072449

Frequently Asked Questions

What is the IUPAC name of 6-[(3aS,6S,7R,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2-methylhept-2-enoic acid?
The IUPAC name of 6-[(3aS,6S,7R,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2-methylhept-2-enoic acid (CID 129316535) is 6-[(3aS,6S,7R,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2-methylhept-2-enoic acid.
What is the SMILES notation for 6-[(3aS,6S,7R,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2-methylhept-2-enoic acid?
The canonical SMILES for 6-[(3aS,6S,7R,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2-methylhept-2-enoic acid is C=C(C)[C@H]1CCC2C(=CC[C@]3(C)C(=C(C)CCC=C(C)C(=O)O)CC[C@@]23C)[C@@]1(C)CCC(=O)O.
What is the InChIKey of 6-[(3aS,6S,7R,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2-methylhept-2-enoic acid?
The InChIKey is QOIBKZDJHBYYMX-WMOWHGPUSA-N. The full InChI is InChI=1S/C30H44O4/c1-19(2)22-11-12-25-24(28(22,5)16-15-26(31)32)14-18-29(6)23(13-17-30(25,29)7)20(3)9-8-10-21(4)27(33)34/h10,14,22,25H,1,8-9,11-13,15-18H2,2-7H3,(H,31,32)(H,33,34)/t22-,25?,28+,29-,30+/m1/s1.
What are the key properties of 6-[(3aS,6S,7R,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2-methylhept-2-enoic acid?
6-[(3aS,6S,7R,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2-methylhept-2-enoic acid has a molecular weight of 468.68 g/mol, XLogP of 7.72, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aS,6S,7R,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-ylidene]-2-methylhept-2-enoic acid is sourced from PubChem (CID 129316535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).