[(4R,4aR,6aR,6aS,6bR,9R,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] N-phenylcarbamate

C37H55NO4 — CID 21136251

IUPAC[(4R,4aR,6aR,6aS,6bR,9R,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] N-phenylcarbamate
SMILESCC1(C)C[C@@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](OC(=O)Nc2ccccc2)C1
InChIInChI=1S/C37H55NO4/c1-32(2)21-26-25-13-14-28-34(4)17-16-29(40)35(5,23-39)27(34)15-18-37(28,7)36(25,6)20-19-33(26,3)30(22-32)42-31(41)38-24-11-9-8-10-12-24/h8-13,26-30,39-40H,14-23H2,1-7H3,(H,38,41)/t26-,27?,28-,29+,30-,33-,34+,35+,36-,37-/m1/s1
InChIKeyBUUSJLKBBXOPMA-ZSMAZOSVSA-N
MW577.85 g/mol
LogP8.37
Rot. Bonds3

About [(4R,4aR,6aR,6aS,6bR,9R,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] N-phenylcarbamate

[(4R,4aR,6aR,6aS,6bR,9R,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] N-phenylcarbamate (PubChem CID 21136251) has the molecular formula C37H55NO4 and a molecular weight of 577.85 g/mol. Its IUPAC name is [(4R,4aR,6aR,6aS,6bR,9R,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] N-phenylcarbamate.

Molecular Properties

Compound Name[(4R,4aR,6aR,6aS,6bR,9R,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] N-phenylcarbamate
PubChem CID21136251
Molecular FormulaC37H55NO4
Molecular Weight577.85 g/mol
Exact Mass577.41
IUPAC Name[(4R,4aR,6aR,6aS,6bR,9R,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] N-phenylcarbamate
SMILESCC1(C)C[C@@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](OC(=O)Nc2ccccc2)C1
InChIInChI=1S/C37H55NO4/c1-32(2)21-26-25-13-14-28-34(4)17-16-29(40)35(5,23-39)27(34)15-18-37(28,7)36(25,6)20-19-33(26,3)30(22-32)42-31(41)38-24-11-9-8-10-12-24/h8-13,26-30,39-40H,14-23H2,1-7H3,(H,38,41)/t26-,27?,28-,29+,30-,33-,34+,35+,36-,37-/m1/s1
InChIKeyBUUSJLKBBXOPMA-ZSMAZOSVSA-N
XLogP8.37
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.85
LogP ≤ 58.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4R,4aR,6aR,6aS,6bR,9R,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] N-phenylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,6aR,6aS,6bR,9R,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] N-phenylcarbamate?
The IUPAC name of [(4R,4aR,6aR,6aS,6bR,9R,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] N-phenylcarbamate (CID 21136251) is [(4R,4aR,6aR,6aS,6bR,9R,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] N-phenylcarbamate.
What is the SMILES notation for [(4R,4aR,6aR,6aS,6bR,9R,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] N-phenylcarbamate?
The canonical SMILES for [(4R,4aR,6aR,6aS,6bR,9R,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] N-phenylcarbamate is CC1(C)C[C@@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](OC(=O)Nc2ccccc2)C1.
What is the InChIKey of [(4R,4aR,6aR,6aS,6bR,9R,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] N-phenylcarbamate?
The InChIKey is BUUSJLKBBXOPMA-ZSMAZOSVSA-N. The full InChI is InChI=1S/C37H55NO4/c1-32(2)21-26-25-13-14-28-34(4)17-16-29(40)35(5,23-39)27(34)15-18-37(28,7)36(25,6)20-19-33(26,3)30(22-32)42-31(41)38-24-11-9-8-10-12-24/h8-13,26-30,39-40H,14-23H2,1-7H3,(H,38,41)/t26-,27?,28-,29+,30-,33-,34+,35+,36-,37-/m1/s1.
What are the key properties of [(4R,4aR,6aR,6aS,6bR,9R,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] N-phenylcarbamate?
[(4R,4aR,6aR,6aS,6bR,9R,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] N-phenylcarbamate has a molecular weight of 577.85 g/mol, XLogP of 8.37, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,6aR,6aS,6bR,9R,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,2,4a,6a,6b,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] N-phenylcarbamate is sourced from PubChem (CID 21136251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).