(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-[(2-naphthalen-2-ylacetyl)oxymethyl]triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

C47H61N3O6 — CID 74982355

IUPAC(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-[(2-naphthalen-2-ylacetyl)oxymethyl]triazol-1-yl]acetyl]oxy-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)Cn6cc(COC(=O)Cc7ccc8ccccc8c7)nn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C47H61N3O6/c1-42(2)20-22-47(41(53)54)23-21-45(6)34(35(47)26-42)14-15-37-44(5)18-17-38(43(3,4)36(44)16-19-46(37,45)7)56-40(52)28-50-27-33(48-49-50)29-55-39(51)25-30-12-13-31-10-8-9-11-32(31)24-30/h8-14,24,27,35-38H,15-23,25-26,28-29H2,1-7H3,(H,53,54)/t35-,36-,37+,38-,44-,45+,46+,47-/m0/s1
InChIKeyAASZDFDCMRCFQV-XWIRVXQYSA-N
MW764.02 g/mol
LogP9.52
Rot. Bonds8

About (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-[(2-naphthalen-2-ylacetyl)oxymethyl]triazol-1-yl]acetyl]oxy-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-[2-[4-[(2-naphthalen-2-ylacetyl)oxymethyl]triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 74982355) has the molecular formula C47H61N3O6 and a molecular weight of 764.02 g/mol. Its IUPAC name is (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-[(2-naphthalen-2-ylacetyl)oxymethyl]triazol-1-yl]acetyl]oxy-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-[2-[4-[(2-naphthalen-2-ylacetyl)oxymethyl]triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID74982355
Molecular FormulaC47H61N3O6
Molecular Weight764.02 g/mol
Exact Mass763.46
IUPAC Name(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-[(2-naphthalen-2-ylacetyl)oxymethyl]triazol-1-yl]acetyl]oxy-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)Cn6cc(COC(=O)Cc7ccc8ccccc8c7)nn6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C47H61N3O6/c1-42(2)20-22-47(41(53)54)23-21-45(6)34(35(47)26-42)14-15-37-44(5)18-17-38(43(3,4)36(44)16-19-46(37,45)7)56-40(52)28-50-27-33(48-49-50)29-55-39(51)25-30-12-13-31-10-8-9-11-32(31)24-30/h8-14,24,27,35-38H,15-23,25-26,28-29H2,1-7H3,(H,53,54)/t35-,36-,37+,38-,44-,45+,46+,47-/m0/s1
InChIKeyAASZDFDCMRCFQV-XWIRVXQYSA-N
XLogP9.52
TPSA120.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.02
LogP ≤ 59.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[2-[4-[(2-naphthalen-2-ylacetyl)oxymethyl]triazol-1-yl]acetyl]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 (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-[(2-naphthalen-2-ylacetyl)oxymethyl]triazol-1-yl]acetyl]oxy-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-[2-[4-[(2-naphthalen-2-ylacetyl)oxymethyl]triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 74982355) is (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-[(2-naphthalen-2-ylacetyl)oxymethyl]triazol-1-yl]acetyl]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 (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-[(2-naphthalen-2-ylacetyl)oxymethyl]triazol-1-yl]acetyl]oxy-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-[2-[4-[(2-naphthalen-2-ylacetyl)oxymethyl]triazol-1-yl]acetyl]oxy-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)Cn6cc(COC(=O)Cc7ccc8ccccc8c7)nn6)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-[2-[4-[(2-naphthalen-2-ylacetyl)oxymethyl]triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?
The InChIKey is AASZDFDCMRCFQV-XWIRVXQYSA-N. The full InChI is InChI=1S/C47H61N3O6/c1-42(2)20-22-47(41(53)54)23-21-45(6)34(35(47)26-42)14-15-37-44(5)18-17-38(43(3,4)36(44)16-19-46(37,45)7)56-40(52)28-50-27-33(48-49-50)29-55-39(51)25-30-12-13-31-10-8-9-11-32(31)24-30/h8-14,24,27,35-38H,15-23,25-26,28-29H2,1-7H3,(H,53,54)/t35-,36-,37+,38-,44-,45+,46+,47-/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-[2-[4-[(2-naphthalen-2-ylacetyl)oxymethyl]triazol-1-yl]acetyl]oxy-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-[2-[4-[(2-naphthalen-2-ylacetyl)oxymethyl]triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 764.02 g/mol, XLogP of 9.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-[2-[4-[(2-naphthalen-2-ylacetyl)oxymethyl]triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 74982355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).