(2R,5R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-5-hydroxy-5-(hydroxymethyl)-6-methylheptanoic acid

C31H48O7 — CID 146682735

IUPAC(2R,5R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-5-hydroxy-5-(hydroxymethyl)-6-methylheptanoic acid
SMILESC=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@@H]([C@@H](CC[C@](O)(CO)C(C)C)C(=O)O)[C@H](O)C[C@@]23C)[C@@]1(C)CCC(=O)O
InChIInChI=1S/C31H48O7/c1-18(2)21-8-9-23-22(28(21,5)13-12-25(34)35)11-14-29(6)26(24(33)16-30(23,29)7)20(27(36)37)10-15-31(38,17-32)19(3)4/h9,11,19-21,24,26,32-33,38H,1,8,10,12-17H2,2-7H3,(H,34,35)(H,36,37)/t20-,21+,24-,26+,28+,29-,30+,31+/m1/s1
InChIKeyAXNJVXGKPWGROB-XIILMWTLSA-N
MW532.72 g/mol
LogP4.96
Rot. Bonds11

About (2R,5R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-5-hydroxy-5-(hydroxymethyl)-6-methylheptanoic acid

(2R,5R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-5-hydroxy-5-(hydroxymethyl)-6-methylheptanoic acid (PubChem CID 146682735) has the molecular formula C31H48O7 and a molecular weight of 532.72 g/mol. Its IUPAC name is (2R,5R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-5-hydroxy-5-(hydroxymethyl)-6-methylheptanoic acid.

Molecular Properties

Compound Name(2R,5R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-5-hydroxy-5-(hydroxymethyl)-6-methylheptanoic acid
PubChem CID146682735
Molecular FormulaC31H48O7
Molecular Weight532.72 g/mol
Exact Mass532.34
IUPAC Name(2R,5R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-5-hydroxy-5-(hydroxymethyl)-6-methylheptanoic acid
SMILESC=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@@H]([C@@H](CC[C@](O)(CO)C(C)C)C(=O)O)[C@H](O)C[C@@]23C)[C@@]1(C)CCC(=O)O
InChIInChI=1S/C31H48O7/c1-18(2)21-8-9-23-22(28(21,5)13-12-25(34)35)11-14-29(6)26(24(33)16-30(23,29)7)20(27(36)37)10-15-31(38,17-32)19(3)4/h9,11,19-21,24,26,32-33,38H,1,8,10,12-17H2,2-7H3,(H,34,35)(H,36,37)/t20-,21+,24-,26+,28+,29-,30+,31+/m1/s1
InChIKeyAXNJVXGKPWGROB-XIILMWTLSA-N
XLogP4.96
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.72
LogP ≤ 54.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,5R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-5-hydroxy-5-(hydroxymethyl)-6-methylheptanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-5-hydroxy-5-(hydroxymethyl)-6-methylheptanoic acid?
The IUPAC name of (2R,5R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-5-hydroxy-5-(hydroxymethyl)-6-methylheptanoic acid (CID 146682735) is (2R,5R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-5-hydroxy-5-(hydroxymethyl)-6-methylheptanoic acid.
What is the SMILES notation for (2R,5R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-5-hydroxy-5-(hydroxymethyl)-6-methylheptanoic acid?
The canonical SMILES for (2R,5R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-5-hydroxy-5-(hydroxymethyl)-6-methylheptanoic acid is C=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@@H]([C@@H](CC[C@](O)(CO)C(C)C)C(=O)O)[C@H](O)C[C@@]23C)[C@@]1(C)CCC(=O)O.
What is the InChIKey of (2R,5R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-5-hydroxy-5-(hydroxymethyl)-6-methylheptanoic acid?
The InChIKey is AXNJVXGKPWGROB-XIILMWTLSA-N. The full InChI is InChI=1S/C31H48O7/c1-18(2)21-8-9-23-22(28(21,5)13-12-25(34)35)11-14-29(6)26(24(33)16-30(23,29)7)20(27(36)37)10-15-31(38,17-32)19(3)4/h9,11,19-21,24,26,32-33,38H,1,8,10,12-17H2,2-7H3,(H,34,35)(H,36,37)/t20-,21+,24-,26+,28+,29-,30+,31+/m1/s1.
What are the key properties of (2R,5R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-5-hydroxy-5-(hydroxymethyl)-6-methylheptanoic acid?
(2R,5R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-5-hydroxy-5-(hydroxymethyl)-6-methylheptanoic acid has a molecular weight of 532.72 g/mol, XLogP of 4.96, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-[(2R,3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-2-hydroxy-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-3-yl]-5-hydroxy-5-(hydroxymethyl)-6-methylheptanoic acid is sourced from PubChem (CID 146682735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).