[(1R,2R,10R,14R,15S,18R,19R,23R)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl] N-phenylcarbamate

C40H59NO4 — CID 21136281

IUPAC[(1R,2R,10R,14R,15S,18R,19R,23R)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl] N-phenylcarbamate
SMILESCC1(C)C[C@@H]2C3=CC[C@@H]4[C@@]5(C)CCC6OC(C)(C)OC[C@@]6(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](OC(=O)Nc2ccccc2)C1
InChIInChI=1S/C40H59NO4/c1-34(2)23-28-27-15-16-30-37(6)19-18-31-38(7,25-43-35(3,4)45-31)29(37)17-20-40(30,9)39(27,8)22-21-36(28,5)32(24-34)44-33(42)41-26-13-11-10-12-14-26/h10-15,28-32H,16-25H2,1-9H3,(H,41,42)/t28-,29?,30-,31?,32-,36-,37+,38+,39-,40-/m1/s1
InChIKeyWDDWJZMRIXZJRS-QAGDTOHFSA-N
MW617.92 g/mol
LogP10.17
Rot. Bonds2

About [(1R,2R,10R,14R,15S,18R,19R,23R)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl] N-phenylcarbamate

[(1R,2R,10R,14R,15S,18R,19R,23R)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl] N-phenylcarbamate (PubChem CID 21136281) has the molecular formula C40H59NO4 and a molecular weight of 617.92 g/mol. Its IUPAC name is [(1R,2R,10R,14R,15S,18R,19R,23R)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl] N-phenylcarbamate.

Molecular Properties

Compound Name[(1R,2R,10R,14R,15S,18R,19R,23R)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl] N-phenylcarbamate
PubChem CID21136281
Molecular FormulaC40H59NO4
Molecular Weight617.92 g/mol
Exact Mass617.44
IUPAC Name[(1R,2R,10R,14R,15S,18R,19R,23R)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl] N-phenylcarbamate
SMILESCC1(C)C[C@@H]2C3=CC[C@@H]4[C@@]5(C)CCC6OC(C)(C)OC[C@@]6(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](OC(=O)Nc2ccccc2)C1
InChIInChI=1S/C40H59NO4/c1-34(2)23-28-27-15-16-30-37(6)19-18-31-38(7,25-43-35(3,4)45-31)29(37)17-20-40(30,9)39(27,8)22-21-36(28,5)32(24-34)44-33(42)41-26-13-11-10-12-14-26/h10-15,28-32H,16-25H2,1-9H3,(H,41,42)/t28-,29?,30-,31?,32-,36-,37+,38+,39-,40-/m1/s1
InChIKeyWDDWJZMRIXZJRS-QAGDTOHFSA-N
XLogP10.17
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.92
LogP ≤ 510.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2R,10R,14R,15S,18R,19R,23R)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl] N-phenylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,10R,14R,15S,18R,19R,23R)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl] N-phenylcarbamate?
The IUPAC name of [(1R,2R,10R,14R,15S,18R,19R,23R)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl] N-phenylcarbamate (CID 21136281) is [(1R,2R,10R,14R,15S,18R,19R,23R)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl] N-phenylcarbamate.
What is the SMILES notation for [(1R,2R,10R,14R,15S,18R,19R,23R)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl] N-phenylcarbamate?
The canonical SMILES for [(1R,2R,10R,14R,15S,18R,19R,23R)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl] N-phenylcarbamate is CC1(C)C[C@@H]2C3=CC[C@@H]4[C@@]5(C)CCC6OC(C)(C)OC[C@@]6(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](OC(=O)Nc2ccccc2)C1.
What is the InChIKey of [(1R,2R,10R,14R,15S,18R,19R,23R)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl] N-phenylcarbamate?
The InChIKey is WDDWJZMRIXZJRS-QAGDTOHFSA-N. The full InChI is InChI=1S/C40H59NO4/c1-34(2)23-28-27-15-16-30-37(6)19-18-31-38(7,25-43-35(3,4)45-31)29(37)17-20-40(30,9)39(27,8)22-21-36(28,5)32(24-34)44-33(42)41-26-13-11-10-12-14-26/h10-15,28-32H,16-25H2,1-9H3,(H,41,42)/t28-,29?,30-,31?,32-,36-,37+,38+,39-,40-/m1/s1.
What are the key properties of [(1R,2R,10R,14R,15S,18R,19R,23R)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl] N-phenylcarbamate?
[(1R,2R,10R,14R,15S,18R,19R,23R)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl] N-phenylcarbamate has a molecular weight of 617.92 g/mol, XLogP of 10.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,10R,14R,15S,18R,19R,23R)-2,7,7,10,14,15,18,21,21-nonamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-en-19-yl] N-phenylcarbamate is sourced from PubChem (CID 21136281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).