(4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(4-chlorobenzoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

C42H57ClO6 — CID 118708700

IUPAC(4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(4-chlorobenzoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILESC/C=C(/C)C(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccc(Cl)cc6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]12C(=O)O
InChIInChI=1S/C42H57ClO6/c1-10-25(2)34(44)49-33-24-37(3,4)23-29-28-15-16-31-39(7)19-18-32(48-35(45)26-11-13-27(43)14-12-26)38(5,6)30(39)17-20-41(31,9)40(28,8)21-22-42(29,33)36(46)47/h10-15,29-33H,16-24H2,1-9H3,(H,46,47)/b25-10-/t29-,30-,31+,32-,33+,39-,40+,41+,42-/m0/s1
InChIKeyKGDSZCYQRYDCCF-WXOQRQQKSA-N
MW693.37 g/mol
LogP10.24
Rot. Bonds5

About (4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(4-chlorobenzoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

(4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(4-chlorobenzoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 118708700) has the molecular formula C42H57ClO6 and a molecular weight of 693.37 g/mol. Its IUPAC name is (4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(4-chlorobenzoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

Compound Name(4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(4-chlorobenzoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID118708700
Molecular FormulaC42H57ClO6
Molecular Weight693.37 g/mol
Exact Mass692.38
IUPAC Name(4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(4-chlorobenzoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILESC/C=C(/C)C(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccc(Cl)cc6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]12C(=O)O
InChIInChI=1S/C42H57ClO6/c1-10-25(2)34(44)49-33-24-37(3,4)23-29-28-15-16-31-39(7)19-18-32(48-35(45)26-11-13-27(43)14-12-26)38(5,6)30(39)17-20-41(31,9)40(28,8)21-22-42(29,33)36(46)47/h10-15,29-33H,16-24H2,1-9H3,(H,46,47)/b25-10-/t29-,30-,31+,32-,33+,39-,40+,41+,42-/m0/s1
InChIKeyKGDSZCYQRYDCCF-WXOQRQQKSA-N
XLogP10.24
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.37
LogP ≤ 510.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(4-chlorobenzoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(4-chlorobenzoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?
The IUPAC name of (4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(4-chlorobenzoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 118708700) is (4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(4-chlorobenzoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.
What is the SMILES notation for (4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(4-chlorobenzoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?
The canonical SMILES for (4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(4-chlorobenzoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is C/C=C(/C)C(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccc(Cl)cc6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]12C(=O)O.
What is the InChIKey of (4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(4-chlorobenzoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?
The InChIKey is KGDSZCYQRYDCCF-WXOQRQQKSA-N. The full InChI is InChI=1S/C42H57ClO6/c1-10-25(2)34(44)49-33-24-37(3,4)23-29-28-15-16-31-39(7)19-18-32(48-35(45)26-11-13-27(43)14-12-26)38(5,6)30(39)17-20-41(31,9)40(28,8)21-22-42(29,33)36(46)47/h10-15,29-33H,16-24H2,1-9H3,(H,46,47)/b25-10-/t29-,30-,31+,32-,33+,39-,40+,41+,42-/m0/s1.
What are the key properties of (4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(4-chlorobenzoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?
(4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(4-chlorobenzoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 693.37 g/mol, XLogP of 10.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(4-chlorobenzoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 118708700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).