[(5R,6R)-6-[di(propan-2-yl)carbamoyloxy]-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] N,N-di(propan-2-yl)carbamate

C38H49N3O7 — CID 11181375

IUPAC[(5R,6R)-6-[di(propan-2-yl)carbamoyloxy]-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] N,N-di(propan-2-yl)carbamate
SMILESCOc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](OC(=O)N(C(C)C)C(C)C)[C@@H](OC(=O)N(C(C)C)C(C)C)C(C)(C)O2
InChIInChI=1S/C38H49N3O7/c1-20(2)40(21(3)4)36(43)46-34-31-29(48-38(9,10)35(34)47-37(44)41(22(5)6)23(7)8)19-28(45-12)30-32(31)39(11)27-18-25-16-14-13-15-24(25)17-26(27)33(30)42/h13-23,34-35H,1-12H3/t34-,35-/m1/s1
InChIKeyCEYZMXQBFCJUJW-VSJLXWSYSA-N
MW659.82 g/mol
LogP7.95
Rot. Bonds7

About [(5R,6R)-6-[di(propan-2-yl)carbamoyloxy]-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] N,N-di(propan-2-yl)carbamate

[(5R,6R)-6-[di(propan-2-yl)carbamoyloxy]-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] N,N-di(propan-2-yl)carbamate (PubChem CID 11181375) has the molecular formula C38H49N3O7 and a molecular weight of 659.82 g/mol. Its IUPAC name is [(5R,6R)-6-[di(propan-2-yl)carbamoyloxy]-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] N,N-di(propan-2-yl)carbamate.

Molecular Properties

Compound Name[(5R,6R)-6-[di(propan-2-yl)carbamoyloxy]-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] N,N-di(propan-2-yl)carbamate
PubChem CID11181375
Molecular FormulaC38H49N3O7
Molecular Weight659.82 g/mol
Exact Mass659.36
IUPAC Name[(5R,6R)-6-[di(propan-2-yl)carbamoyloxy]-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] N,N-di(propan-2-yl)carbamate
SMILESCOc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](OC(=O)N(C(C)C)C(C)C)[C@@H](OC(=O)N(C(C)C)C(C)C)C(C)(C)O2
InChIInChI=1S/C38H49N3O7/c1-20(2)40(21(3)4)36(43)46-34-31-29(48-38(9,10)35(34)47-37(44)41(22(5)6)23(7)8)19-28(45-12)30-32(31)39(11)27-18-25-16-14-13-15-24(25)17-26(27)33(30)42/h13-23,34-35H,1-12H3/t34-,35-/m1/s1
InChIKeyCEYZMXQBFCJUJW-VSJLXWSYSA-N
XLogP7.95
TPSA99.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.82
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [(5R,6R)-6-[di(propan-2-yl)carbamoyloxy]-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] N,N-di(propan-2-yl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,6R)-6-[di(propan-2-yl)carbamoyloxy]-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] N,N-di(propan-2-yl)carbamate?
The IUPAC name of [(5R,6R)-6-[di(propan-2-yl)carbamoyloxy]-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] N,N-di(propan-2-yl)carbamate (CID 11181375) is [(5R,6R)-6-[di(propan-2-yl)carbamoyloxy]-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] N,N-di(propan-2-yl)carbamate.
What is the SMILES notation for [(5R,6R)-6-[di(propan-2-yl)carbamoyloxy]-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] N,N-di(propan-2-yl)carbamate?
The canonical SMILES for [(5R,6R)-6-[di(propan-2-yl)carbamoyloxy]-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] N,N-di(propan-2-yl)carbamate is COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](OC(=O)N(C(C)C)C(C)C)[C@@H](OC(=O)N(C(C)C)C(C)C)C(C)(C)O2.
What is the InChIKey of [(5R,6R)-6-[di(propan-2-yl)carbamoyloxy]-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] N,N-di(propan-2-yl)carbamate?
The InChIKey is CEYZMXQBFCJUJW-VSJLXWSYSA-N. The full InChI is InChI=1S/C38H49N3O7/c1-20(2)40(21(3)4)36(43)46-34-31-29(48-38(9,10)35(34)47-37(44)41(22(5)6)23(7)8)19-28(45-12)30-32(31)39(11)27-18-25-16-14-13-15-24(25)17-26(27)33(30)42/h13-23,34-35H,1-12H3/t34-,35-/m1/s1.
What are the key properties of [(5R,6R)-6-[di(propan-2-yl)carbamoyloxy]-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] N,N-di(propan-2-yl)carbamate?
[(5R,6R)-6-[di(propan-2-yl)carbamoyloxy]-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] N,N-di(propan-2-yl)carbamate has a molecular weight of 659.82 g/mol, XLogP of 7.95, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6R)-6-[di(propan-2-yl)carbamoyloxy]-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 11181375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).