[(1R,4S,5S,6R,9S,10R,14R)-5,6,15-trihydroxy-7-(hydroxymethyl)-3,11,11,12,14-pentamethyl-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] N-(2-methoxyphenyl)-N-methylcarbamate

C30H41NO7 — CID 130235387

IUPAC[(1R,4S,5S,6R,9S,10R,14R)-5,6,15-trihydroxy-7-(hydroxymethyl)-3,11,11,12,14-pentamethyl-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] N-(2-methoxyphenyl)-N-methylcarbamate
SMILESCOc1ccccc1N(C)C(=O)O[C@H]1C(C)=C[C@]23C(O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@@H]1C(C)(C)C1(C)C[C@H]3C
InChIInChI=1S/C30H41NO7/c1-16-13-29-17(2)14-28(5)22(27(28,3)4)19(24(29)34)12-18(15-32)23(33)30(29,36)25(16)38-26(35)31(6)20-10-8-9-11-21(20)37-7/h8-13,17,19,22-25,32-34,36H,14-15H2,1-7H3/t17-,19+,22-,23-,24?,25+,28?,29+,30+/m1/s1
InChIKeyMXALHCMJJDNSDC-WLVVAISCSA-N
MW527.66 g/mol
LogP3.29
Rot. Bonds4

About [(1R,4S,5S,6R,9S,10R,14R)-5,6,15-trihydroxy-7-(hydroxymethyl)-3,11,11,12,14-pentamethyl-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] N-(2-methoxyphenyl)-N-methylcarbamate

[(1R,4S,5S,6R,9S,10R,14R)-5,6,15-trihydroxy-7-(hydroxymethyl)-3,11,11,12,14-pentamethyl-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] N-(2-methoxyphenyl)-N-methylcarbamate (PubChem CID 130235387) has the molecular formula C30H41NO7 and a molecular weight of 527.66 g/mol. Its IUPAC name is [(1R,4S,5S,6R,9S,10R,14R)-5,6,15-trihydroxy-7-(hydroxymethyl)-3,11,11,12,14-pentamethyl-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] N-(2-methoxyphenyl)-N-methylcarbamate.

Molecular Properties

Compound Name[(1R,4S,5S,6R,9S,10R,14R)-5,6,15-trihydroxy-7-(hydroxymethyl)-3,11,11,12,14-pentamethyl-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] N-(2-methoxyphenyl)-N-methylcarbamate
PubChem CID130235387
Molecular FormulaC30H41NO7
Molecular Weight527.66 g/mol
Exact Mass527.29
IUPAC Name[(1R,4S,5S,6R,9S,10R,14R)-5,6,15-trihydroxy-7-(hydroxymethyl)-3,11,11,12,14-pentamethyl-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] N-(2-methoxyphenyl)-N-methylcarbamate
SMILESCOc1ccccc1N(C)C(=O)O[C@H]1C(C)=C[C@]23C(O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@@H]1C(C)(C)C1(C)C[C@H]3C
InChIInChI=1S/C30H41NO7/c1-16-13-29-17(2)14-28(5)22(27(28,3)4)19(24(29)34)12-18(15-32)23(33)30(29,36)25(16)38-26(35)31(6)20-10-8-9-11-21(20)37-7/h8-13,17,19,22-25,32-34,36H,14-15H2,1-7H3/t17-,19+,22-,23-,24?,25+,28?,29+,30+/m1/s1
InChIKeyMXALHCMJJDNSDC-WLVVAISCSA-N
XLogP3.29
TPSA119.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.66
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,4S,5S,6R,9S,10R,14R)-5,6,15-trihydroxy-7-(hydroxymethyl)-3,11,11,12,14-pentamethyl-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] N-(2-methoxyphenyl)-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5S,6R,9S,10R,14R)-5,6,15-trihydroxy-7-(hydroxymethyl)-3,11,11,12,14-pentamethyl-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] N-(2-methoxyphenyl)-N-methylcarbamate?
The IUPAC name of [(1R,4S,5S,6R,9S,10R,14R)-5,6,15-trihydroxy-7-(hydroxymethyl)-3,11,11,12,14-pentamethyl-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] N-(2-methoxyphenyl)-N-methylcarbamate (CID 130235387) is [(1R,4S,5S,6R,9S,10R,14R)-5,6,15-trihydroxy-7-(hydroxymethyl)-3,11,11,12,14-pentamethyl-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] N-(2-methoxyphenyl)-N-methylcarbamate.
What is the SMILES notation for [(1R,4S,5S,6R,9S,10R,14R)-5,6,15-trihydroxy-7-(hydroxymethyl)-3,11,11,12,14-pentamethyl-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] N-(2-methoxyphenyl)-N-methylcarbamate?
The canonical SMILES for [(1R,4S,5S,6R,9S,10R,14R)-5,6,15-trihydroxy-7-(hydroxymethyl)-3,11,11,12,14-pentamethyl-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] N-(2-methoxyphenyl)-N-methylcarbamate is COc1ccccc1N(C)C(=O)O[C@H]1C(C)=C[C@]23C(O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@@H]1C(C)(C)C1(C)C[C@H]3C.
What is the InChIKey of [(1R,4S,5S,6R,9S,10R,14R)-5,6,15-trihydroxy-7-(hydroxymethyl)-3,11,11,12,14-pentamethyl-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] N-(2-methoxyphenyl)-N-methylcarbamate?
The InChIKey is MXALHCMJJDNSDC-WLVVAISCSA-N. The full InChI is InChI=1S/C30H41NO7/c1-16-13-29-17(2)14-28(5)22(27(28,3)4)19(24(29)34)12-18(15-32)23(33)30(29,36)25(16)38-26(35)31(6)20-10-8-9-11-21(20)37-7/h8-13,17,19,22-25,32-34,36H,14-15H2,1-7H3/t17-,19+,22-,23-,24?,25+,28?,29+,30+/m1/s1.
What are the key properties of [(1R,4S,5S,6R,9S,10R,14R)-5,6,15-trihydroxy-7-(hydroxymethyl)-3,11,11,12,14-pentamethyl-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] N-(2-methoxyphenyl)-N-methylcarbamate?
[(1R,4S,5S,6R,9S,10R,14R)-5,6,15-trihydroxy-7-(hydroxymethyl)-3,11,11,12,14-pentamethyl-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] N-(2-methoxyphenyl)-N-methylcarbamate has a molecular weight of 527.66 g/mol, XLogP of 3.29, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5S,6R,9S,10R,14R)-5,6,15-trihydroxy-7-(hydroxymethyl)-3,11,11,12,14-pentamethyl-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] N-(2-methoxyphenyl)-N-methylcarbamate is sourced from PubChem (CID 130235387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).