(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(naphthalen-1-ylcarbamoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

C41H55NO4 — CID 73056458

IUPAC(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(naphthalen-1-ylcarbamoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)Nc6cccc7ccccc67)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C41H55NO4/c1-36(2)21-23-41(34(43)44)24-22-39(6)28(29(41)25-36)15-16-32-38(5)19-18-33(37(3,4)31(38)17-20-40(32,39)7)46-35(45)42-30-14-10-12-26-11-8-9-13-27(26)30/h8-15,29,31-33H,16-25H2,1-7H3,(H,42,45)(H,43,44)/t29-,31-,32+,33-,38-,39+,40+,41-/m0/s1
InChIKeyKZORQQLRESXXQR-PEPJXIEUSA-N
MW625.89 g/mol
LogP10.64
Rot. Bonds3

About (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(naphthalen-1-ylcarbamoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(naphthalen-1-ylcarbamoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 73056458) has the molecular formula C41H55NO4 and a molecular weight of 625.89 g/mol. Its IUPAC name is (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(naphthalen-1-ylcarbamoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(naphthalen-1-ylcarbamoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID73056458
Molecular FormulaC41H55NO4
Molecular Weight625.89 g/mol
Exact Mass625.41
IUPAC Name(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(naphthalen-1-ylcarbamoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)Nc6cccc7ccccc67)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C41H55NO4/c1-36(2)21-23-41(34(43)44)24-22-39(6)28(29(41)25-36)15-16-32-38(5)19-18-33(37(3,4)31(38)17-20-40(32,39)7)46-35(45)42-30-14-10-12-26-11-8-9-13-27(26)30/h8-15,29,31-33H,16-25H2,1-7H3,(H,42,45)(H,43,44)/t29-,31-,32+,33-,38-,39+,40+,41-/m0/s1
InChIKeyKZORQQLRESXXQR-PEPJXIEUSA-N
XLogP10.64
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.89
LogP ≤ 510.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(naphthalen-1-ylcarbamoyloxy)-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 (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(naphthalen-1-ylcarbamoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?
The IUPAC name of (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(naphthalen-1-ylcarbamoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 73056458) is (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(naphthalen-1-ylcarbamoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.
What is the SMILES notation for (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(naphthalen-1-ylcarbamoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?
The canonical SMILES for (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(naphthalen-1-ylcarbamoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)Nc6cccc7ccccc67)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(naphthalen-1-ylcarbamoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?
The InChIKey is KZORQQLRESXXQR-PEPJXIEUSA-N. The full InChI is InChI=1S/C41H55NO4/c1-36(2)21-23-41(34(43)44)24-22-39(6)28(29(41)25-36)15-16-32-38(5)19-18-33(37(3,4)31(38)17-20-40(32,39)7)46-35(45)42-30-14-10-12-26-11-8-9-13-27(26)30/h8-15,29,31-33H,16-25H2,1-7H3,(H,42,45)(H,43,44)/t29-,31-,32+,33-,38-,39+,40+,41-/m0/s1.
What are the key properties of (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(naphthalen-1-ylcarbamoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(naphthalen-1-ylcarbamoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 625.89 g/mol, XLogP of 10.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-(naphthalen-1-ylcarbamoyloxy)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 73056458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).