(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-N-benzyl-10,11-bis(methoxymethoxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide

C41H63NO5 — CID 155541963

IUPAC(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-N-benzyl-10,11-bis(methoxymethoxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide
SMILESCOCO[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OCOC
InChIInChI=1S/C41H63NO5/c1-36(2)19-21-41(35(43)42-25-28-13-11-10-12-14-28)22-20-39(6)29(30(41)23-36)15-16-33-38(5)24-31(46-26-44-8)34(47-27-45-9)37(3,4)32(38)17-18-40(33,39)7/h10-15,30-34H,16-27H2,1-9H3,(H,42,43)/t30-,31+,32-,33+,34-,38-,39+,40+,41-/m0/s1
InChIKeyCJMRZAYGGGISKV-QQAODYGRSA-N
MW649.96 g/mol
LogP8.69
Rot. Bonds9

About (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-N-benzyl-10,11-bis(methoxymethoxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide

(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-N-benzyl-10,11-bis(methoxymethoxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide (PubChem CID 155541963) has the molecular formula C41H63NO5 and a molecular weight of 649.96 g/mol. Its IUPAC name is (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-N-benzyl-10,11-bis(methoxymethoxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide.

Molecular Properties

Compound Name(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-N-benzyl-10,11-bis(methoxymethoxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide
PubChem CID155541963
Molecular FormulaC41H63NO5
Molecular Weight649.96 g/mol
Exact Mass649.47
IUPAC Name(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-N-benzyl-10,11-bis(methoxymethoxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide
SMILESCOCO[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OCOC
InChIInChI=1S/C41H63NO5/c1-36(2)19-21-41(35(43)42-25-28-13-11-10-12-14-28)22-20-39(6)29(30(41)23-36)15-16-33-38(5)24-31(46-26-44-8)34(47-27-45-9)37(3,4)32(38)17-18-40(33,39)7/h10-15,30-34H,16-27H2,1-9H3,(H,42,43)/t30-,31+,32-,33+,34-,38-,39+,40+,41-/m0/s1
InChIKeyCJMRZAYGGGISKV-QQAODYGRSA-N
XLogP8.69
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.96
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-N-benzyl-10,11-bis(methoxymethoxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-N-benzyl-10,11-bis(methoxymethoxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide?
The IUPAC name of (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-N-benzyl-10,11-bis(methoxymethoxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide (CID 155541963) is (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-N-benzyl-10,11-bis(methoxymethoxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide.
What is the SMILES notation for (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-N-benzyl-10,11-bis(methoxymethoxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide?
The canonical SMILES for (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-N-benzyl-10,11-bis(methoxymethoxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide is COCO[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OCOC.
What is the InChIKey of (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-N-benzyl-10,11-bis(methoxymethoxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide?
The InChIKey is CJMRZAYGGGISKV-QQAODYGRSA-N. The full InChI is InChI=1S/C41H63NO5/c1-36(2)19-21-41(35(43)42-25-28-13-11-10-12-14-28)22-20-39(6)29(30(41)23-36)15-16-33-38(5)24-31(46-26-44-8)34(47-27-45-9)37(3,4)32(38)17-18-40(33,39)7/h10-15,30-34H,16-27H2,1-9H3,(H,42,43)/t30-,31+,32-,33+,34-,38-,39+,40+,41-/m0/s1.
What are the key properties of (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-N-benzyl-10,11-bis(methoxymethoxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide?
(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-N-benzyl-10,11-bis(methoxymethoxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide has a molecular weight of 649.96 g/mol, XLogP of 8.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-N-benzyl-10,11-bis(methoxymethoxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxamide is sourced from PubChem (CID 155541963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).