(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-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

C38H57NO4 — CID 162676642

IUPAC(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-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
SMILESCOc1cc(CNC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)ccc1O
InChIInChI=1S/C38H57NO4/c1-33(2)17-19-38(32(42)39-23-24-9-11-27(40)28(21-24)43-8)20-18-36(6)25(26(38)22-33)10-12-30-35(5)15-14-31(41)34(3,4)29(35)13-16-37(30,36)7/h9-11,21,26,29-31,40-41H,12-20,22-23H2,1-8H3,(H,39,42)/t26-,29-,30+,31-,35-,36+,37+,38-/m0/s1
InChIKeySTERUNUCURXMBK-WYBHTXOVSA-N
MW591.88 g/mol
LogP8.18
Rot. Bonds4

About (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-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,10S,12aR,14bS)-10-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-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 162676642) has the molecular formula C38H57NO4 and a molecular weight of 591.88 g/mol. Its IUPAC name is (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-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,10S,12aR,14bS)-10-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-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 CID162676642
Molecular FormulaC38H57NO4
Molecular Weight591.88 g/mol
Exact Mass591.43
IUPAC Name(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-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
SMILESCOc1cc(CNC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)ccc1O
InChIInChI=1S/C38H57NO4/c1-33(2)17-19-38(32(42)39-23-24-9-11-27(40)28(21-24)43-8)20-18-36(6)25(26(38)22-33)10-12-30-35(5)15-14-31(41)34(3,4)29(35)13-16-37(30,36)7/h9-11,21,26,29-31,40-41H,12-20,22-23H2,1-8H3,(H,39,42)/t26-,29-,30+,31-,35-,36+,37+,38-/m0/s1
InChIKeySTERUNUCURXMBK-WYBHTXOVSA-N
XLogP8.18
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.88
LogP ≤ 58.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-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,10S,12aR,14bS)-10-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-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,10S,12aR,14bS)-10-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-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 162676642) is (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-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,10S,12aR,14bS)-10-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-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,10S,12aR,14bS)-10-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-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 COc1cc(CNC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)ccc1O.
What is the InChIKey of (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-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 STERUNUCURXMBK-WYBHTXOVSA-N. The full InChI is InChI=1S/C38H57NO4/c1-33(2)17-19-38(32(42)39-23-24-9-11-27(40)28(21-24)43-8)20-18-36(6)25(26(38)22-33)10-12-30-35(5)15-14-31(41)34(3,4)29(35)13-16-37(30,36)7/h9-11,21,26,29-31,40-41H,12-20,22-23H2,1-8H3,(H,39,42)/t26-,29-,30+,31-,35-,36+,37+,38-/m0/s1.
What are the key properties of (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-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,10S,12aR,14bS)-10-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-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 591.88 g/mol, XLogP of 8.18, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]-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 162676642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).