[(3R,5S,6S,7S,10R,11S,12Z,14E)-21-amino-5,11-dimethoxy-3,7,15-trimethyl-16,20,22-trioxo-23-oxa-17-azatricyclo[16.3.1.16,9]tricosa-1(21),8,12,14,18-pentaen-10-yl] carbamate

C27H35N3O8 — CID 155064607

IUPAC[(3R,5S,6S,7S,10R,11S,12Z,14E)-21-amino-5,11-dimethoxy-3,7,15-trimethyl-16,20,22-trioxo-23-oxa-17-azatricyclo[16.3.1.16,9]tricosa-1(21),8,12,14,18-pentaen-10-yl] carbamate
SMILESCO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(N)=C(C[C@@H](C)C[C@H](OC)[C@H]3OC(=C[C@@H]3C)[C@@H]1OC(N)=O)C2=O
InChIInChI=1S/C27H35N3O8/c1-13-9-16-22(28)18(31)12-17(23(16)32)30-26(33)14(2)7-6-8-19(35-4)25(38-27(29)34)21-11-15(3)24(37-21)20(10-13)36-5/h6-8,11-13,15,19-20,24-25H,9-10,28H2,1-5H3,(H2,29,34)(H,30,33)/b8-6-,14-7+/t13-,15+,19+,20+,24+,25-/m1/s1
InChIKeyRCCDFWMXLMXEJU-CGFKYNFMSA-N
MW529.59 g/mol
LogP1.70
Rot. Bonds3

About [(3R,5S,6S,7S,10R,11S,12Z,14E)-21-amino-5,11-dimethoxy-3,7,15-trimethyl-16,20,22-trioxo-23-oxa-17-azatricyclo[16.3.1.16,9]tricosa-1(21),8,12,14,18-pentaen-10-yl] carbamate

[(3R,5S,6S,7S,10R,11S,12Z,14E)-21-amino-5,11-dimethoxy-3,7,15-trimethyl-16,20,22-trioxo-23-oxa-17-azatricyclo[16.3.1.16,9]tricosa-1(21),8,12,14,18-pentaen-10-yl] carbamate (PubChem CID 155064607) has the molecular formula C27H35N3O8 and a molecular weight of 529.59 g/mol. Its IUPAC name is [(3R,5S,6S,7S,10R,11S,12Z,14E)-21-amino-5,11-dimethoxy-3,7,15-trimethyl-16,20,22-trioxo-23-oxa-17-azatricyclo[16.3.1.16,9]tricosa-1(21),8,12,14,18-pentaen-10-yl] carbamate.

Molecular Properties

Compound Name[(3R,5S,6S,7S,10R,11S,12Z,14E)-21-amino-5,11-dimethoxy-3,7,15-trimethyl-16,20,22-trioxo-23-oxa-17-azatricyclo[16.3.1.16,9]tricosa-1(21),8,12,14,18-pentaen-10-yl] carbamate
PubChem CID155064607
Molecular FormulaC27H35N3O8
Molecular Weight529.59 g/mol
Exact Mass529.24
IUPAC Name[(3R,5S,6S,7S,10R,11S,12Z,14E)-21-amino-5,11-dimethoxy-3,7,15-trimethyl-16,20,22-trioxo-23-oxa-17-azatricyclo[16.3.1.16,9]tricosa-1(21),8,12,14,18-pentaen-10-yl] carbamate
SMILESCO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(N)=C(C[C@@H](C)C[C@H](OC)[C@H]3OC(=C[C@@H]3C)[C@@H]1OC(N)=O)C2=O
InChIInChI=1S/C27H35N3O8/c1-13-9-16-22(28)18(31)12-17(23(16)32)30-26(33)14(2)7-6-8-19(35-4)25(38-27(29)34)21-11-15(3)24(37-21)20(10-13)36-5/h6-8,11-13,15,19-20,24-25H,9-10,28H2,1-5H3,(H2,29,34)(H,30,33)/b8-6-,14-7+/t13-,15+,19+,20+,24+,25-/m1/s1
InChIKeyRCCDFWMXLMXEJU-CGFKYNFMSA-N
XLogP1.70
TPSA169.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3R,5S,6S,7S,10R,11S,12Z,14E)-21-amino-5,11-dimethoxy-3,7,15-trimethyl-16,20,22-trioxo-23-oxa-17-azatricyclo[16.3.1.16,9]tricosa-1(21),8,12,14,18-pentaen-10-yl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S,6S,7S,10R,11S,12Z,14E)-21-amino-5,11-dimethoxy-3,7,15-trimethyl-16,20,22-trioxo-23-oxa-17-azatricyclo[16.3.1.16,9]tricosa-1(21),8,12,14,18-pentaen-10-yl] carbamate?
The IUPAC name of [(3R,5S,6S,7S,10R,11S,12Z,14E)-21-amino-5,11-dimethoxy-3,7,15-trimethyl-16,20,22-trioxo-23-oxa-17-azatricyclo[16.3.1.16,9]tricosa-1(21),8,12,14,18-pentaen-10-yl] carbamate (CID 155064607) is [(3R,5S,6S,7S,10R,11S,12Z,14E)-21-amino-5,11-dimethoxy-3,7,15-trimethyl-16,20,22-trioxo-23-oxa-17-azatricyclo[16.3.1.16,9]tricosa-1(21),8,12,14,18-pentaen-10-yl] carbamate.
What is the SMILES notation for [(3R,5S,6S,7S,10R,11S,12Z,14E)-21-amino-5,11-dimethoxy-3,7,15-trimethyl-16,20,22-trioxo-23-oxa-17-azatricyclo[16.3.1.16,9]tricosa-1(21),8,12,14,18-pentaen-10-yl] carbamate?
The canonical SMILES for [(3R,5S,6S,7S,10R,11S,12Z,14E)-21-amino-5,11-dimethoxy-3,7,15-trimethyl-16,20,22-trioxo-23-oxa-17-azatricyclo[16.3.1.16,9]tricosa-1(21),8,12,14,18-pentaen-10-yl] carbamate is CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(N)=C(C[C@@H](C)C[C@H](OC)[C@H]3OC(=C[C@@H]3C)[C@@H]1OC(N)=O)C2=O.
What is the InChIKey of [(3R,5S,6S,7S,10R,11S,12Z,14E)-21-amino-5,11-dimethoxy-3,7,15-trimethyl-16,20,22-trioxo-23-oxa-17-azatricyclo[16.3.1.16,9]tricosa-1(21),8,12,14,18-pentaen-10-yl] carbamate?
The InChIKey is RCCDFWMXLMXEJU-CGFKYNFMSA-N. The full InChI is InChI=1S/C27H35N3O8/c1-13-9-16-22(28)18(31)12-17(23(16)32)30-26(33)14(2)7-6-8-19(35-4)25(38-27(29)34)21-11-15(3)24(37-21)20(10-13)36-5/h6-8,11-13,15,19-20,24-25H,9-10,28H2,1-5H3,(H2,29,34)(H,30,33)/b8-6-,14-7+/t13-,15+,19+,20+,24+,25-/m1/s1.
What are the key properties of [(3R,5S,6S,7S,10R,11S,12Z,14E)-21-amino-5,11-dimethoxy-3,7,15-trimethyl-16,20,22-trioxo-23-oxa-17-azatricyclo[16.3.1.16,9]tricosa-1(21),8,12,14,18-pentaen-10-yl] carbamate?
[(3R,5S,6S,7S,10R,11S,12Z,14E)-21-amino-5,11-dimethoxy-3,7,15-trimethyl-16,20,22-trioxo-23-oxa-17-azatricyclo[16.3.1.16,9]tricosa-1(21),8,12,14,18-pentaen-10-yl] carbamate has a molecular weight of 529.59 g/mol, XLogP of 1.70, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,6S,7S,10R,11S,12Z,14E)-21-amino-5,11-dimethoxy-3,7,15-trimethyl-16,20,22-trioxo-23-oxa-17-azatricyclo[16.3.1.16,9]tricosa-1(21),8,12,14,18-pentaen-10-yl] carbamate is sourced from PubChem (CID 155064607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).