[(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z)-8,14-dihydroxy-5,7,9,11,13,15-hexamethyl-17-(3-oxo-4H-1,4-benzoxazin-6-yl)heptadeca-3,11,16-trien-6-yl] carbamate

C32H48N2O6 — CID 23583710

About [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z)-8,14-dihydroxy-5,7,9,11,13,15-hexamethyl-17-(3-oxo-4H-1,4-benzoxazin-6-yl)heptadeca-3,11,16-trien-6-yl] carbamate

[(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z)-8,14-dihydroxy-5,7,9,11,13,15-hexamethyl-17-(3-oxo-4H-1,4-benzoxazin-6-yl)heptadeca-3,11,16-trien-6-yl] carbamate (PubChem CID 23583710) has the molecular formula C32H48N2O6 and a molecular weight of 556.74 g/mol. Its IUPAC name is [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z)-8,14-dihydroxy-5,7,9,11,13,15-hexamethyl-17-(3-oxo-4H-1,4-benzoxazin-6-yl)heptadeca-3,11,16-trien-6-yl] carbamate.

Molecular Properties

• Compound Name: [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z)-8,14-dihydroxy-5,7,9,11,13,15-hexamethyl-17-(3-oxo-4H-1,4-benzoxazin-6-yl)heptadeca-3,11,16-trien-6-yl] carbamate
• PubChem CID: 23583710
• Molecular Formula: C32H48N2O6
• Molecular Weight: 556.74 g/mol
• Exact Mass: 556.35
• IUPAC Name: [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z)-8,14-dihydroxy-5,7,9,11,13,15-hexamethyl-17-(3-oxo-4H-1,4-benzoxazin-6-yl)heptadeca-3,11,16-trien-6-yl] carbamate
• SMILES: CC/C=C\[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)/C=C\c1ccc2c(c1)NC(=O)CO2
• InChI: InChI=1S/C32H48N2O6/c1-8-9-10-21(4)31(40-32(33)38)24(7)30(37)23(6)16-19(2)15-22(5)29(36)20(3)11-12-25-13-14-27-26(17-25)34-28(35)18-39-27/h9-15,17,20-24,29-31,36-37H,8,16,18H2,1-7H3,(H2,33,38)(H,34,35)/b10-9-,12-11-,19-15-/t20-,21-,22-,23-,24-,29-,30+,31-/m0/s1
• InChIKey: UIPZMZVGHKLUND-BQDVUEQJSA-N
• XLogP: 5.70
• TPSA: 131.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.74
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z)-8,14-dihydroxy-5,7,9,11,13,15-hexamethyl-17-(3-oxo-4H-1,4-benzoxazin-6-yl)heptadeca-3,11,16-trien-6-yl] carbamate?

The IUPAC name of [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z)-8,14-dihydroxy-5,7,9,11,13,15-hexamethyl-17-(3-oxo-4H-1,4-benzoxazin-6-yl)heptadeca-3,11,16-trien-6-yl] carbamate (CID 23583710) is [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z)-8,14-dihydroxy-5,7,9,11,13,15-hexamethyl-17-(3-oxo-4H-1,4-benzoxazin-6-yl)heptadeca-3,11,16-trien-6-yl] carbamate.

What is the SMILES notation for [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z)-8,14-dihydroxy-5,7,9,11,13,15-hexamethyl-17-(3-oxo-4H-1,4-benzoxazin-6-yl)heptadeca-3,11,16-trien-6-yl] carbamate?

The canonical SMILES for [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z)-8,14-dihydroxy-5,7,9,11,13,15-hexamethyl-17-(3-oxo-4H-1,4-benzoxazin-6-yl)heptadeca-3,11,16-trien-6-yl] carbamate is CC/C=C\[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)/C=C\c1ccc2c(c1)NC(=O)CO2.

What is the InChIKey of [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z)-8,14-dihydroxy-5,7,9,11,13,15-hexamethyl-17-(3-oxo-4H-1,4-benzoxazin-6-yl)heptadeca-3,11,16-trien-6-yl] carbamate?

The InChIKey is UIPZMZVGHKLUND-BQDVUEQJSA-N. The full InChI is InChI=1S/C32H48N2O6/c1-8-9-10-21(4)31(40-32(33)38)24(7)30(37)23(6)16-19(2)15-22(5)29(36)20(3)11-12-25-13-14-27-26(17-25)34-28(35)18-39-27/h9-15,17,20-24,29-31,36-37H,8,16,18H2,1-7H3,(H2,33,38)(H,34,35)/b10-9-,12-11-,19-15-/t20-,21-,22-,23-,24-,29-,30+,31-/m0/s1.

What are the key properties of [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z)-8,14-dihydroxy-5,7,9,11,13,15-hexamethyl-17-(3-oxo-4H-1,4-benzoxazin-6-yl)heptadeca-3,11,16-trien-6-yl] carbamate?

[(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z)-8,14-dihydroxy-5,7,9,11,13,15-hexamethyl-17-(3-oxo-4H-1,4-benzoxazin-6-yl)heptadeca-3,11,16-trien-6-yl] carbamate has a molecular weight of 556.74 g/mol, XLogP of 5.70, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3Z,5S,6S,7S,8R,9S,11Z,13S,14S,15S,16Z)-8,14-dihydroxy-5,7,9,11,13,15-hexamethyl-17-(3-oxo-4H-1,4-benzoxazin-6-yl)heptadeca-3,11,16-trien-6-yl] carbamate is sourced from PubChem (CID 23583710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).