ethyl N-[(4E,6Z,8S,9S,10E,12S,14S,16R)-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]carbamate

C31H41N3O10 — CID 10153327

IUPACethyl N-[(4E,6Z,8S,9S,10E,12S,14S,16R)-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]carbamate
SMILESCCOC(=O)NC1=C2C[C@@H](C)C[C@H](OC)C(=O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
InChIInChI=1S/C31H41N3O10/c1-8-43-31(40)34-25-20-12-16(2)13-24(42-7)26(36)18(4)14-19(5)28(44-30(32)39)23(41-6)11-9-10-17(3)29(38)33-21(27(20)37)15-22(25)35/h9-11,14-16,18,23-24,28H,8,12-13H2,1-7H3,(H2,32,39)(H,33,38)(H,34,40)/b11-9-,17-10+,19-14+/t16-,18+,23+,24+,28+/m1/s1
InChIKeyLDVFGOCOVUXHHP-FVTORVEQSA-N
MW615.68 g/mol
LogP2.72
Rot. Bonds5

About ethyl N-[(4E,6Z,8S,9S,10E,12S,14S,16R)-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]carbamate

ethyl N-[(4E,6Z,8S,9S,10E,12S,14S,16R)-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]carbamate (PubChem CID 10153327) has the molecular formula C31H41N3O10 and a molecular weight of 615.68 g/mol. Its IUPAC name is ethyl N-[(4E,6Z,8S,9S,10E,12S,14S,16R)-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(4E,6Z,8S,9S,10E,12S,14S,16R)-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]carbamate
PubChem CID10153327
Molecular FormulaC31H41N3O10
Molecular Weight615.68 g/mol
Exact Mass615.28
IUPAC Nameethyl N-[(4E,6Z,8S,9S,10E,12S,14S,16R)-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]carbamate
SMILESCCOC(=O)NC1=C2C[C@@H](C)C[C@H](OC)C(=O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
InChIInChI=1S/C31H41N3O10/c1-8-43-31(40)34-25-20-12-16(2)13-24(42-7)26(36)18(4)14-19(5)28(44-30(32)39)23(41-6)11-9-10-17(3)29(38)33-21(27(20)37)15-22(25)35/h9-11,14-16,18,23-24,28H,8,12-13H2,1-7H3,(H2,32,39)(H,33,38)(H,34,40)/b11-9-,17-10+,19-14+/t16-,18+,23+,24+,28+/m1/s1
InChIKeyLDVFGOCOVUXHHP-FVTORVEQSA-N
XLogP2.72
TPSA189.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.68
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl N-[(4E,6Z,8S,9S,10E,12S,14S,16R)-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(4E,6Z,8S,9S,10E,12S,14S,16R)-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]carbamate?
The IUPAC name of ethyl N-[(4E,6Z,8S,9S,10E,12S,14S,16R)-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]carbamate (CID 10153327) is ethyl N-[(4E,6Z,8S,9S,10E,12S,14S,16R)-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]carbamate.
What is the SMILES notation for ethyl N-[(4E,6Z,8S,9S,10E,12S,14S,16R)-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]carbamate?
The canonical SMILES for ethyl N-[(4E,6Z,8S,9S,10E,12S,14S,16R)-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]carbamate is CCOC(=O)NC1=C2C[C@@H](C)C[C@H](OC)C(=O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O.
What is the InChIKey of ethyl N-[(4E,6Z,8S,9S,10E,12S,14S,16R)-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]carbamate?
The InChIKey is LDVFGOCOVUXHHP-FVTORVEQSA-N. The full InChI is InChI=1S/C31H41N3O10/c1-8-43-31(40)34-25-20-12-16(2)13-24(42-7)26(36)18(4)14-19(5)28(44-30(32)39)23(41-6)11-9-10-17(3)29(38)33-21(27(20)37)15-22(25)35/h9-11,14-16,18,23-24,28H,8,12-13H2,1-7H3,(H2,32,39)(H,33,38)(H,34,40)/b11-9-,17-10+,19-14+/t16-,18+,23+,24+,28+/m1/s1.
What are the key properties of ethyl N-[(4E,6Z,8S,9S,10E,12S,14S,16R)-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]carbamate?
ethyl N-[(4E,6Z,8S,9S,10E,12S,14S,16R)-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]carbamate has a molecular weight of 615.68 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(4E,6Z,8S,9S,10E,12S,14S,16R)-9-carbamoyloxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,13,20,22-tetraoxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]carbamate is sourced from PubChem (CID 10153327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).