[(4E,6Z,8S,9S,10E,12R,13S,14S,16S,17R)-20,22-dihydroxy-8,17-dimethoxy-4,10,12,13,14,16-hexamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

C30H46N2O7 — CID 59985421

About [(4E,6Z,8S,9S,10E,12R,13S,14S,16S,17R)-20,22-dihydroxy-8,17-dimethoxy-4,10,12,13,14,16-hexamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

[(4E,6Z,8S,9S,10E,12R,13S,14S,16S,17R)-20,22-dihydroxy-8,17-dimethoxy-4,10,12,13,14,16-hexamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (PubChem CID 59985421) has the molecular formula C30H46N2O7 and a molecular weight of 546.71 g/mol. Its IUPAC name is [(4E,6Z,8S,9S,10E,12R,13S,14S,16S,17R)-20,22-dihydroxy-8,17-dimethoxy-4,10,12,13,14,16-hexamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4E,6Z,8S,9S,10E,12R,13S,14S,16S,17R)-20,22-dihydroxy-8,17-dimethoxy-4,10,12,13,14,16-hexamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• PubChem CID: 59985421
• Molecular Formula: C30H46N2O7
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.33
• IUPAC Name: [(4E,6Z,8S,9S,10E,12R,13S,14S,16S,17R)-20,22-dihydroxy-8,17-dimethoxy-4,10,12,13,14,16-hexamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• SMILES: CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(O)C=C(C2O)[C@H](OC)[C@@H](C)C[C@H](C)[C@H](C)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O
• InChI: InChI=1S/C30H46N2O7/c1-16-10-9-11-25(37-7)28(39-30(31)36)20(5)13-18(3)21(6)17(2)12-19(4)27(38-8)23-14-22(33)15-24(26(23)34)32-29(16)35/h9-11,13-15,17-19,21-22,25-28,33-34H,12H2,1-8H3,(H2,31,36)(H,32,35)/b11-9-,16-10+,20-13+/t17-,18-,19-,21-,22?,25-,26?,27+,28-/m0/s1
• InChIKey: XTIVEFUTYSLLBO-OXMPRBLFSA-N
• XLogP: 3.54
• TPSA: 140.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4E,6Z,8S,9S,10E,12R,13S,14S,16S,17R)-20,22-dihydroxy-8,17-dimethoxy-4,10,12,13,14,16-hexamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The IUPAC name of [(4E,6Z,8S,9S,10E,12R,13S,14S,16S,17R)-20,22-dihydroxy-8,17-dimethoxy-4,10,12,13,14,16-hexamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (CID 59985421) is [(4E,6Z,8S,9S,10E,12R,13S,14S,16S,17R)-20,22-dihydroxy-8,17-dimethoxy-4,10,12,13,14,16-hexamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

What is the SMILES notation for [(4E,6Z,8S,9S,10E,12R,13S,14S,16S,17R)-20,22-dihydroxy-8,17-dimethoxy-4,10,12,13,14,16-hexamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The canonical SMILES for [(4E,6Z,8S,9S,10E,12R,13S,14S,16S,17R)-20,22-dihydroxy-8,17-dimethoxy-4,10,12,13,14,16-hexamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(O)C=C(C2O)[C@H](OC)[C@@H](C)C[C@H](C)[C@H](C)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O.

What is the InChIKey of [(4E,6Z,8S,9S,10E,12R,13S,14S,16S,17R)-20,22-dihydroxy-8,17-dimethoxy-4,10,12,13,14,16-hexamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The InChIKey is XTIVEFUTYSLLBO-OXMPRBLFSA-N. The full InChI is InChI=1S/C30H46N2O7/c1-16-10-9-11-25(37-7)28(39-30(31)36)20(5)13-18(3)21(6)17(2)12-19(4)27(38-8)23-14-22(33)15-24(26(23)34)32-29(16)35/h9-11,13-15,17-19,21-22,25-28,33-34H,12H2,1-8H3,(H2,31,36)(H,32,35)/b11-9-,16-10+,20-13+/t17-,18-,19-,21-,22?,25-,26?,27+,28-/m0/s1.

What are the key properties of [(4E,6Z,8S,9S,10E,12R,13S,14S,16S,17R)-20,22-dihydroxy-8,17-dimethoxy-4,10,12,13,14,16-hexamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

[(4E,6Z,8S,9S,10E,12R,13S,14S,16S,17R)-20,22-dihydroxy-8,17-dimethoxy-4,10,12,13,14,16-hexamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate has a molecular weight of 546.71 g/mol, XLogP of 3.54, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,8S,9S,10E,12R,13S,14S,16S,17R)-20,22-dihydroxy-8,17-dimethoxy-4,10,12,13,14,16-hexamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is sourced from PubChem (CID 59985421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).