[(6S,7S,8R,9S,13S,14S)-8,14-dihydroxy-5,7,9,11,13,15-hexamethyl-17-(2-oxochromen-7-yl)heptadeca-1,3,11,16-tetraen-6-yl] carbamate

C33H45NO6 — CID 123662023

About [(6S,7S,8R,9S,13S,14S)-8,14-dihydroxy-5,7,9,11,13,15-hexamethyl-17-(2-oxochromen-7-yl)heptadeca-1,3,11,16-tetraen-6-yl] carbamate

[(6S,7S,8R,9S,13S,14S)-8,14-dihydroxy-5,7,9,11,13,15-hexamethyl-17-(2-oxochromen-7-yl)heptadeca-1,3,11,16-tetraen-6-yl] carbamate (PubChem CID 123662023) has the molecular formula C33H45NO6 and a molecular weight of 551.72 g/mol. Its IUPAC name is [(6S,7S,8R,9S,13S,14S)-8,14-dihydroxy-5,7,9,11,13,15-hexamethyl-17-(2-oxochromen-7-yl)heptadeca-1,3,11,16-tetraen-6-yl] carbamate.

Molecular Properties

• Compound Name: [(6S,7S,8R,9S,13S,14S)-8,14-dihydroxy-5,7,9,11,13,15-hexamethyl-17-(2-oxochromen-7-yl)heptadeca-1,3,11,16-tetraen-6-yl] carbamate
• PubChem CID: 123662023
• Molecular Formula: C33H45NO6
• Molecular Weight: 551.72 g/mol
• Exact Mass: 551.32
• IUPAC Name: [(6S,7S,8R,9S,13S,14S)-8,14-dihydroxy-5,7,9,11,13,15-hexamethyl-17-(2-oxochromen-7-yl)heptadeca-1,3,11,16-tetraen-6-yl] carbamate
• SMILES: C=CC=CC(C)[C@H](OC(N)=O)[C@@H](C)[C@H](O)[C@@H](C)CC(C)=C[C@H](C)[C@@H](O)C(C)C=Cc1ccc2ccc(=O)oc2c1
• InChI: InChI=1S/C33H45NO6/c1-8-9-10-22(4)32(40-33(34)38)25(7)31(37)24(6)18-20(2)17-23(5)30(36)21(3)11-12-26-13-14-27-15-16-29(35)39-28(27)19-26/h8-17,19,21-25,30-32,36-37H,1,18H2,2-7H3,(H2,34,38)/t21?,22?,23-,24-,25-,30-,31+,32-/m0/s1
• InChIKey: IIVKILUBRJJIAE-IFOHVNFHSA-N
• XLogP: 6.25
• TPSA: 122.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.72
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6S,7S,8R,9S,13S,14S)-8,14-dihydroxy-5,7,9,11,13,15-hexamethyl-17-(2-oxochromen-7-yl)heptadeca-1,3,11,16-tetraen-6-yl] carbamate?

The IUPAC name of [(6S,7S,8R,9S,13S,14S)-8,14-dihydroxy-5,7,9,11,13,15-hexamethyl-17-(2-oxochromen-7-yl)heptadeca-1,3,11,16-tetraen-6-yl] carbamate (CID 123662023) is [(6S,7S,8R,9S,13S,14S)-8,14-dihydroxy-5,7,9,11,13,15-hexamethyl-17-(2-oxochromen-7-yl)heptadeca-1,3,11,16-tetraen-6-yl] carbamate.

What is the SMILES notation for [(6S,7S,8R,9S,13S,14S)-8,14-dihydroxy-5,7,9,11,13,15-hexamethyl-17-(2-oxochromen-7-yl)heptadeca-1,3,11,16-tetraen-6-yl] carbamate?

The canonical SMILES for [(6S,7S,8R,9S,13S,14S)-8,14-dihydroxy-5,7,9,11,13,15-hexamethyl-17-(2-oxochromen-7-yl)heptadeca-1,3,11,16-tetraen-6-yl] carbamate is C=CC=CC(C)[C@H](OC(N)=O)[C@@H](C)[C@H](O)[C@@H](C)CC(C)=C[C@H](C)[C@@H](O)C(C)C=Cc1ccc2ccc(=O)oc2c1.

What is the InChIKey of [(6S,7S,8R,9S,13S,14S)-8,14-dihydroxy-5,7,9,11,13,15-hexamethyl-17-(2-oxochromen-7-yl)heptadeca-1,3,11,16-tetraen-6-yl] carbamate?

The InChIKey is IIVKILUBRJJIAE-IFOHVNFHSA-N. The full InChI is InChI=1S/C33H45NO6/c1-8-9-10-22(4)32(40-33(34)38)25(7)31(37)24(6)18-20(2)17-23(5)30(36)21(3)11-12-26-13-14-27-15-16-29(35)39-28(27)19-26/h8-17,19,21-25,30-32,36-37H,1,18H2,2-7H3,(H2,34,38)/t21?,22?,23-,24-,25-,30-,31+,32-/m0/s1.

What are the key properties of [(6S,7S,8R,9S,13S,14S)-8,14-dihydroxy-5,7,9,11,13,15-hexamethyl-17-(2-oxochromen-7-yl)heptadeca-1,3,11,16-tetraen-6-yl] carbamate?

[(6S,7S,8R,9S,13S,14S)-8,14-dihydroxy-5,7,9,11,13,15-hexamethyl-17-(2-oxochromen-7-yl)heptadeca-1,3,11,16-tetraen-6-yl] carbamate has a molecular weight of 551.72 g/mol, XLogP of 6.25, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,7S,8R,9S,13S,14S)-8,14-dihydroxy-5,7,9,11,13,15-hexamethyl-17-(2-oxochromen-7-yl)heptadeca-1,3,11,16-tetraen-6-yl] carbamate is sourced from PubChem (CID 123662023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).