[(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] N-(4-propylphenyl)carbamate

C30H39NO7 — CID 173339370

IUPAC[(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] N-(4-propylphenyl)carbamate
SMILESCCCc1ccc(NC(=O)O[C@@H]2[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@H]3C(C)(C)[C@]23O)cc1
InChIInChI=1S/C30H39NO7/c1-6-7-18-8-10-20(11-9-18)31-26(34)38-25-17(3)29(36)21(23-27(4,5)30(23,25)37)13-19(15-32)14-28(35)22(29)12-16(2)24(28)33/h8-13,17,21-23,25,32,35-37H,6-7,14-15H2,1-5H3,(H,31,34)/t17-,21+,22-,23+,25-,28-,29-,30-/m1/s1
InChIKeySHHUFPQFUSSNIO-KZCWOULYSA-N
MW525.64 g/mol
LogP3.14
Rot. Bonds5

About [(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] N-(4-propylphenyl)carbamate

[(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] N-(4-propylphenyl)carbamate (PubChem CID 173339370) has the molecular formula C30H39NO7 and a molecular weight of 525.64 g/mol. Its IUPAC name is [(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] N-(4-propylphenyl)carbamate.

Molecular Properties

Compound Name[(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] N-(4-propylphenyl)carbamate
PubChem CID173339370
Molecular FormulaC30H39NO7
Molecular Weight525.64 g/mol
Exact Mass525.27
IUPAC Name[(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] N-(4-propylphenyl)carbamate
SMILESCCCc1ccc(NC(=O)O[C@@H]2[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@H]3C(C)(C)[C@]23O)cc1
InChIInChI=1S/C30H39NO7/c1-6-7-18-8-10-20(11-9-18)31-26(34)38-25-17(3)29(36)21(23-27(4,5)30(23,25)37)13-19(15-32)14-28(35)22(29)12-16(2)24(28)33/h8-13,17,21-23,25,32,35-37H,6-7,14-15H2,1-5H3,(H,31,34)/t17-,21+,22-,23+,25-,28-,29-,30-/m1/s1
InChIKeySHHUFPQFUSSNIO-KZCWOULYSA-N
XLogP3.14
TPSA136.32 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.64
LogP ≤ 53.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] N-(4-propylphenyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] N-(4-propylphenyl)carbamate?
The IUPAC name of [(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] N-(4-propylphenyl)carbamate (CID 173339370) is [(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] N-(4-propylphenyl)carbamate.
What is the SMILES notation for [(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] N-(4-propylphenyl)carbamate?
The canonical SMILES for [(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] N-(4-propylphenyl)carbamate is CCCc1ccc(NC(=O)O[C@@H]2[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@H]3C(C)(C)[C@]23O)cc1.
What is the InChIKey of [(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] N-(4-propylphenyl)carbamate?
The InChIKey is SHHUFPQFUSSNIO-KZCWOULYSA-N. The full InChI is InChI=1S/C30H39NO7/c1-6-7-18-8-10-20(11-9-18)31-26(34)38-25-17(3)29(36)21(23-27(4,5)30(23,25)37)13-19(15-32)14-28(35)22(29)12-16(2)24(28)33/h8-13,17,21-23,25,32,35-37H,6-7,14-15H2,1-5H3,(H,31,34)/t17-,21+,22-,23+,25-,28-,29-,30-/m1/s1.
What are the key properties of [(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] N-(4-propylphenyl)carbamate?
[(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] N-(4-propylphenyl)carbamate has a molecular weight of 525.64 g/mol, XLogP of 3.14, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6R,10S,11S,13S,14R,15R)-1,6,13-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] N-(4-propylphenyl)carbamate is sourced from PubChem (CID 173339370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).