[(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] N-benzyl-N-methylcarbamate

C32H43NO6 — CID 130235245

IUPAC[(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] N-benzyl-N-methylcarbamate
SMILESCC1=C[C@]23C(O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1OC(=O)N(C)Cc1ccccc1)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C32H43NO6/c1-18-15-31-19(2)13-23-24(29(23,3)4)22(25(31)34)14-21-17-37-30(5,6)39-27(21)32(31,36)26(18)38-28(35)33(7)16-20-11-9-8-10-12-20/h8-12,14-15,19,22-27,34,36H,13,16-17H2,1-7H3/t19-,22+,23-,24+,25?,26+,27-,31+,32-/m1/s1
InChIKeyKJTKMSJHIDWSRC-WHRJLMMFSA-N
MW537.70 g/mol
LogP4.68
Rot. Bonds3

About [(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] N-benzyl-N-methylcarbamate

[(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] N-benzyl-N-methylcarbamate (PubChem CID 130235245) has the molecular formula C32H43NO6 and a molecular weight of 537.70 g/mol. Its IUPAC name is [(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] N-benzyl-N-methylcarbamate.

Molecular Properties

Compound Name[(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] N-benzyl-N-methylcarbamate
PubChem CID130235245
Molecular FormulaC32H43NO6
Molecular Weight537.70 g/mol
Exact Mass537.31
IUPAC Name[(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] N-benzyl-N-methylcarbamate
SMILESCC1=C[C@]23C(O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1OC(=O)N(C)Cc1ccccc1)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C32H43NO6/c1-18-15-31-19(2)13-23-24(29(23,3)4)22(25(31)34)14-21-17-37-30(5,6)39-27(21)32(31,36)26(18)38-28(35)33(7)16-20-11-9-8-10-12-20/h8-12,14-15,19,22-27,34,36H,13,16-17H2,1-7H3/t19-,22+,23-,24+,25?,26+,27-,31+,32-/m1/s1
InChIKeyKJTKMSJHIDWSRC-WHRJLMMFSA-N
XLogP4.68
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.70
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] N-benzyl-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] N-benzyl-N-methylcarbamate?
The IUPAC name of [(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] N-benzyl-N-methylcarbamate (CID 130235245) is [(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] N-benzyl-N-methylcarbamate.
What is the SMILES notation for [(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] N-benzyl-N-methylcarbamate?
The canonical SMILES for [(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] N-benzyl-N-methylcarbamate is CC1=C[C@]23C(O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1OC(=O)N(C)Cc1ccccc1)[C@H]1[C@@H](C[C@H]3C)C1(C)C.
What is the InChIKey of [(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] N-benzyl-N-methylcarbamate?
The InChIKey is KJTKMSJHIDWSRC-WHRJLMMFSA-N. The full InChI is InChI=1S/C32H43NO6/c1-18-15-31-19(2)13-23-24(29(23,3)4)22(25(31)34)14-21-17-37-30(5,6)39-27(21)32(31,36)26(18)38-28(35)33(7)16-20-11-9-8-10-12-20/h8-12,14-15,19,22-27,34,36H,13,16-17H2,1-7H3/t19-,22+,23-,24+,25?,26+,27-,31+,32-/m1/s1.
What are the key properties of [(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] N-benzyl-N-methylcarbamate?
[(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] N-benzyl-N-methylcarbamate has a molecular weight of 537.70 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5S,6R,13S,14R,16R,18R)-5,19-dihydroxy-3,8,8,15,15,18-hexamethyl-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] N-benzyl-N-methylcarbamate is sourced from PubChem (CID 130235245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).