(E,6R)-6-[(3R,3aR,5aS,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid

C30H46O4 — CID 11385873

IUPAC(E,6R)-6-[(3R,3aR,5aS,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
SMILESC=C(C)[C@@H]1CC=C2[C@@H](CC[C@]3(C)[C@@H]([C@H](C)CC/C=C(\C)C(=O)O)CC[C@@]23C)[C@@]1(C)CCC(=O)O
InChIInChI=1S/C30H46O4/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/h10,12,20,22-24H,1,8-9,11,13-18H2,2-7H3,(H,31,32)(H,33,34)/b21-10+/t20-,22+,23-,24-,28+,29-,30+/m1/s1
InChIKeyVGVAABHRCNAZRM-WNWTZUNUSA-N
MW470.69 g/mol
LogP7.66
Rot. Bonds9

About (E,6R)-6-[(3R,3aR,5aS,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid

(E,6R)-6-[(3R,3aR,5aS,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid (PubChem CID 11385873) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is (E,6R)-6-[(3R,3aR,5aS,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid.

Molecular Properties

Compound Name(E,6R)-6-[(3R,3aR,5aS,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
PubChem CID11385873
Molecular FormulaC30H46O4
Molecular Weight470.69 g/mol
Exact Mass470.34
IUPAC Name(E,6R)-6-[(3R,3aR,5aS,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
SMILESC=C(C)[C@@H]1CC=C2[C@@H](CC[C@]3(C)[C@@H]([C@H](C)CC/C=C(\C)C(=O)O)CC[C@@]23C)[C@@]1(C)CCC(=O)O
InChIInChI=1S/C30H46O4/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/h10,12,20,22-24H,1,8-9,11,13-18H2,2-7H3,(H,31,32)(H,33,34)/b21-10+/t20-,22+,23-,24-,28+,29-,30+/m1/s1
InChIKeyVGVAABHRCNAZRM-WNWTZUNUSA-N
XLogP7.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 57.66
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 (E,6R)-6-[(3R,3aR,5aS,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,6R)-6-[(3R,3aR,5aS,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid?
The IUPAC name of (E,6R)-6-[(3R,3aR,5aS,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid (CID 11385873) is (E,6R)-6-[(3R,3aR,5aS,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid.
What is the SMILES notation for (E,6R)-6-[(3R,3aR,5aS,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid?
The canonical SMILES for (E,6R)-6-[(3R,3aR,5aS,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid is C=C(C)[C@@H]1CC=C2[C@@H](CC[C@]3(C)[C@@H]([C@H](C)CC/C=C(\C)C(=O)O)CC[C@@]23C)[C@@]1(C)CCC(=O)O.
What is the InChIKey of (E,6R)-6-[(3R,3aR,5aS,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid?
The InChIKey is VGVAABHRCNAZRM-WNWTZUNUSA-N. The full InChI is InChI=1S/C30H46O4/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/h10,12,20,22-24H,1,8-9,11,13-18H2,2-7H3,(H,31,32)(H,33,34)/b21-10+/t20-,22+,23-,24-,28+,29-,30+/m1/s1.
What are the key properties of (E,6R)-6-[(3R,3aR,5aS,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid?
(E,6R)-6-[(3R,3aR,5aS,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid has a molecular weight of 470.69 g/mol, XLogP of 7.66, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6R)-6-[(3R,3aR,5aS,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid is sourced from PubChem (CID 11385873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).