[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,27-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2,20,24-triazatricyclo[16.8.1.019,25]heptacosa-1(26),4,6,10,18(27),19,24-heptaen-9-yl] carbamate

About [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,27-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2,20,24-triazatricyclo[16.8.1.019,25]heptacosa-1(26),4,6,10,18(27),19,24-heptaen-9-yl] carbamate

[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,27-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2,20,24-triazatricyclo[16.8.1.019,25]heptacosa-1(26),4,6,10,18(27),19,24-heptaen-9-yl] carbamate (PubChem CID 135437984) has the molecular formula C31H44N4O7 and a molecular weight of 584.71 g/mol. Its IUPAC name is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,27-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2,20,24-triazatricyclo[16.8.1.019,25]heptacosa-1(26),4,6,10,18(27),19,24-heptaen-9-yl] carbamate.

Molecular Properties

Compound Name	[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,27-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2,20,24-triazatricyclo[16.8.1.019,25]heptacosa-1(26),4,6,10,18(27),19,24-heptaen-9-yl] carbamate
PubChem CID	135437984
Molecular Formula	C31H44N4O7
Molecular Weight	584.71 g/mol
Exact Mass	584.32
IUPAC Name	[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,27-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2,20,24-triazatricyclo[16.8.1.019,25]heptacosa-1(26),4,6,10,18(27),19,24-heptaen-9-yl] carbamate
SMILES	CO[C@H]1/C=C\C=C(/C)C(=O)Nc2cc3c(c(c2O)C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)=NCCCN=3
InChI	InChI=1S/C31H44N4O7/c1-17-13-21-26-22(33-11-8-12-34-26)16-23(28(21)37)35-30(38)18(2)9-7-10-24(40-5)29(42-31(32)39)20(4)15-19(3)27(36)25(14-17)41-6/h7,9-10,15-17,19,24-25,27,29,36-37H,8,11-14H2,1-6H3,(H2,32,39)(H,35,38)/b10-7-,18-9+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
InChIKey	XKADKYVGZAFRRN-ZOMYCCNSSA-N
XLogP	2.50
TPSA	165.06 Å²
H-Bond Donors	4
H-Bond Acceptors	9
Rotatable Bonds	3
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.71
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,27-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2,20,24-triazatricyclo[16.8.1.019,25]heptacosa-1(26),4,6,10,18(27),19,24-heptaen-9-yl] carbamate?

The IUPAC name of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,27-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2,20,24-triazatricyclo[16.8.1.019,25]heptacosa-1(26),4,6,10,18(27),19,24-heptaen-9-yl] carbamate (CID 135437984) is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,27-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2,20,24-triazatricyclo[16.8.1.019,25]heptacosa-1(26),4,6,10,18(27),19,24-heptaen-9-yl] carbamate.

What is the SMILES notation for [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,27-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2,20,24-triazatricyclo[16.8.1.019,25]heptacosa-1(26),4,6,10,18(27),19,24-heptaen-9-yl] carbamate?

The canonical SMILES for [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,27-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2,20,24-triazatricyclo[16.8.1.019,25]heptacosa-1(26),4,6,10,18(27),19,24-heptaen-9-yl] carbamate is CO[C@H]1/C=C\C=C(/C)C(=O)Nc2cc3c(c(c2O)C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)=NCCCN=3.

What is the InChIKey of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,27-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2,20,24-triazatricyclo[16.8.1.019,25]heptacosa-1(26),4,6,10,18(27),19,24-heptaen-9-yl] carbamate?

The InChIKey is XKADKYVGZAFRRN-ZOMYCCNSSA-N. The full InChI is InChI=1S/C31H44N4O7/c1-17-13-21-26-22(33-11-8-12-34-26)16-23(28(21)37)35-30(38)18(2)9-7-10-24(40-5)29(42-31(32)39)20(4)15-19(3)27(36)25(14-17)41-6/h7,9-10,15-17,19,24-25,27,29,36-37H,8,11-14H2,1-6H3,(H2,32,39)(H,35,38)/b10-7-,18-9+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1.

What are the key properties of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,27-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2,20,24-triazatricyclo[16.8.1.019,25]heptacosa-1(26),4,6,10,18(27),19,24-heptaen-9-yl] carbamate?

[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,27-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2,20,24-triazatricyclo[16.8.1.019,25]heptacosa-1(26),4,6,10,18(27),19,24-heptaen-9-yl] carbamate has a molecular weight of 584.71 g/mol, XLogP of 2.50, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,27-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2,20,24-triazatricyclo[16.8.1.019,25]heptacosa-1(26),4,6,10,18(27),19,24-heptaen-9-yl] carbamate is sourced from PubChem (CID 135437984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).