N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide

About N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide

N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide (PubChem CID 6627331) has the molecular formula C44H57N3O9S and a molecular weight of 804.02 g/mol. Its IUPAC name is N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide.

Molecular Properties

Compound Name	N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide
PubChem CID	6627331
Molecular Formula	C44H57N3O9S
Molecular Weight	804.02 g/mol
Exact Mass	803.38
IUPAC Name	N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide
SMILES	C=CCO[C@@]12Oc3ccc(O)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC4CCCCO4)C[C@@H]1N(CCC)S(=O)(=O)c1cccc4cccnc14)[C@H]32
InChI	InChI=1S/C44H57N3O9S/c1-3-22-47(57(51,52)38-17-11-14-30-15-12-21-45-43(30)38)39-29-36(46-56-40-18-7-10-26-53-40)34-27-31(13-5-8-23-48)33(16-6-9-24-49)41-35-28-32(50)19-20-37(35)55-44(39,42(34)41)54-25-4-2/h4,11-12,14-15,17,19-21,27-28,31,33,39-42,48-50H,2-3,5-10,13,16,18,22-26,29H2,1H3/t31-,33+,39-,40?,41+,42+,44+/m0/s1
InChIKey	GLMGDSKHBWCSQH-BNOIPCNQSA-N
XLogP	7.20
TPSA	160.24 Å²
H-Bond Donors	3
H-Bond Acceptors	11
Rotatable Bonds	18
Heavy Atoms	57
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.02
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide?

The IUPAC name of N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide (CID 6627331) is N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide.

What is the SMILES notation for N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide?

The canonical SMILES for N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide is C=CCO[C@@]12Oc3ccc(O)cc3[C@H]3[C@H](CCCCO)[C@@H](CCCCO)C=C(C(=NOC4CCCCO4)C[C@@H]1N(CCC)S(=O)(=O)c1cccc4cccnc14)[C@H]32.

What is the InChIKey of N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide?

The InChIKey is GLMGDSKHBWCSQH-BNOIPCNQSA-N. The full InChI is InChI=1S/C44H57N3O9S/c1-3-22-47(57(51,52)38-17-11-14-30-15-12-21-45-43(30)38)39-29-36(46-56-40-18-7-10-26-53-40)34-27-31(13-5-8-23-48)33(16-6-9-24-49)41-35-28-32(50)19-20-37(35)55-44(39,42(34)41)54-25-4-2/h4,11-12,14-15,17,19-21,27-28,31,33,39-42,48-50H,2-3,5-10,13,16,18,22-26,29H2,1H3/t31-,33+,39-,40?,41+,42+,44+/m0/s1.

What are the key properties of N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide?

N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide has a molecular weight of 804.02 g/mol, XLogP of 7.20, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,9S,10S,15R,16R,17S)-4-hydroxy-15,16-bis(4-hydroxybutyl)-12-(oxan-2-yloxyimino)-9-prop-2-enoxy-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,13-tetraen-10-yl]-N-propylquinoline-8-sulfonamide is sourced from PubChem (CID 6627331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).