ethyl N-[4-(10,11-dimethyl-4-phenyl-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8(13),9,11,15,17,19-nonaen-4-yl)phenyl]carbamate

C38H33NO3 — CID 143048629

IUPACethyl N-[4-(10,11-dimethyl-4-phenyl-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8(13),9,11,15,17,19-nonaen-4-yl)phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(C2(c3ccccc3)C=Cc3c(c4c(c5cc(C)c(C)cc35)-c3ccccc3CC4)O2)cc1
InChIInChI=1S/C38H33NO3/c1-4-41-37(40)39-29-17-15-28(16-18-29)38(27-11-6-5-7-12-27)21-20-31-33-22-24(2)25(3)23-34(33)35-30-13-9-8-10-26(30)14-19-32(35)36(31)42-38/h5-13,15-18,20-23H,4,14,19H2,1-3H3,(H,39,40)
InChIKeyAAWGIKXWRCNNJZ-UHFFFAOYSA-N
MW551.69 g/mol
LogP9.14
Rot. Bonds4

About ethyl N-[4-(10,11-dimethyl-4-phenyl-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8(13),9,11,15,17,19-nonaen-4-yl)phenyl]carbamate

ethyl N-[4-(10,11-dimethyl-4-phenyl-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8(13),9,11,15,17,19-nonaen-4-yl)phenyl]carbamate (PubChem CID 143048629) has the molecular formula C38H33NO3 and a molecular weight of 551.69 g/mol. Its IUPAC name is ethyl N-[4-(10,11-dimethyl-4-phenyl-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8(13),9,11,15,17,19-nonaen-4-yl)phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-(10,11-dimethyl-4-phenyl-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8(13),9,11,15,17,19-nonaen-4-yl)phenyl]carbamate
PubChem CID143048629
Molecular FormulaC38H33NO3
Molecular Weight551.69 g/mol
Exact Mass551.25
IUPAC Nameethyl N-[4-(10,11-dimethyl-4-phenyl-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8(13),9,11,15,17,19-nonaen-4-yl)phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(C2(c3ccccc3)C=Cc3c(c4c(c5cc(C)c(C)cc35)-c3ccccc3CC4)O2)cc1
InChIInChI=1S/C38H33NO3/c1-4-41-37(40)39-29-17-15-28(16-18-29)38(27-11-6-5-7-12-27)21-20-31-33-22-24(2)25(3)23-34(33)35-30-13-9-8-10-26(30)14-19-32(35)36(31)42-38/h5-13,15-18,20-23H,4,14,19H2,1-3H3,(H,39,40)
InChIKeyAAWGIKXWRCNNJZ-UHFFFAOYSA-N
XLogP9.14
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 59.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl N-[4-(10,11-dimethyl-4-phenyl-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8(13),9,11,15,17,19-nonaen-4-yl)phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-(10,11-dimethyl-4-phenyl-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8(13),9,11,15,17,19-nonaen-4-yl)phenyl]carbamate?
The IUPAC name of ethyl N-[4-(10,11-dimethyl-4-phenyl-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8(13),9,11,15,17,19-nonaen-4-yl)phenyl]carbamate (CID 143048629) is ethyl N-[4-(10,11-dimethyl-4-phenyl-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8(13),9,11,15,17,19-nonaen-4-yl)phenyl]carbamate.
What is the SMILES notation for ethyl N-[4-(10,11-dimethyl-4-phenyl-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8(13),9,11,15,17,19-nonaen-4-yl)phenyl]carbamate?
The canonical SMILES for ethyl N-[4-(10,11-dimethyl-4-phenyl-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8(13),9,11,15,17,19-nonaen-4-yl)phenyl]carbamate is CCOC(=O)Nc1ccc(C2(c3ccccc3)C=Cc3c(c4c(c5cc(C)c(C)cc35)-c3ccccc3CC4)O2)cc1.
What is the InChIKey of ethyl N-[4-(10,11-dimethyl-4-phenyl-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8(13),9,11,15,17,19-nonaen-4-yl)phenyl]carbamate?
The InChIKey is AAWGIKXWRCNNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33NO3/c1-4-41-37(40)39-29-17-15-28(16-18-29)38(27-11-6-5-7-12-27)21-20-31-33-22-24(2)25(3)23-34(33)35-30-13-9-8-10-26(30)14-19-32(35)36(31)42-38/h5-13,15-18,20-23H,4,14,19H2,1-3H3,(H,39,40).
What are the key properties of ethyl N-[4-(10,11-dimethyl-4-phenyl-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8(13),9,11,15,17,19-nonaen-4-yl)phenyl]carbamate?
ethyl N-[4-(10,11-dimethyl-4-phenyl-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8(13),9,11,15,17,19-nonaen-4-yl)phenyl]carbamate has a molecular weight of 551.69 g/mol, XLogP of 9.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-(10,11-dimethyl-4-phenyl-3-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),5,8(13),9,11,15,17,19-nonaen-4-yl)phenyl]carbamate is sourced from PubChem (CID 143048629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).