(17Z,23Z)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-(1-hydroxyhexyl)-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one

C35H58O12 — CID 6447602

About (17Z,23Z)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-(1-hydroxyhexyl)-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one

(17Z,23Z)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-(1-hydroxyhexyl)-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one (PubChem CID 6447602) has the molecular formula C35H58O12 and a molecular weight of 670.84 g/mol. Its IUPAC name is (17Z,23Z)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-(1-hydroxyhexyl)-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one.

Molecular Properties

• Compound Name: (17Z,23Z)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-(1-hydroxyhexyl)-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
• PubChem CID: 6447602
• Molecular Formula: C35H58O12
• Molecular Weight: 670.84 g/mol
• Exact Mass: 670.39
• IUPAC Name: (17Z,23Z)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-(1-hydroxyhexyl)-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
• SMILES: CCCCCC(O)C1C(=O)OC(C)C(O)C=C/C=C\C=CC=C/C=C(/C)C(O)C(O)C(O)CC(O)CC(O)CC(O)CC(O)CC1O
• InChI: InChI=1S/C35H58O12/c1-4-5-11-16-29(41)32-30(42)20-26(38)18-24(36)17-25(37)19-27(39)21-31(43)34(45)33(44)22(2)14-12-9-7-6-8-10-13-15-28(40)23(3)47-35(32)46/h6-10,12-15,23-34,36-45H,4-5,11,16-21H2,1-3H3/b7-6?,10-8-,12-9?,15-13?,22-14-
• InChIKey: AGJUUQSLGVCRQA-UPBPMIRPSA-N
• XLogP: 0.86
• TPSA: 228.60 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	670.84
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (17Z,23Z)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-(1-hydroxyhexyl)-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one?

The IUPAC name of (17Z,23Z)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-(1-hydroxyhexyl)-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one (CID 6447602) is (17Z,23Z)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-(1-hydroxyhexyl)-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one.

What is the SMILES notation for (17Z,23Z)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-(1-hydroxyhexyl)-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one?

The canonical SMILES for (17Z,23Z)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-(1-hydroxyhexyl)-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one is CCCCCC(O)C1C(=O)OC(C)C(O)C=C/C=C\C=CC=C/C=C(/C)C(O)C(O)C(O)CC(O)CC(O)CC(O)CC(O)CC1O.

What is the InChIKey of (17Z,23Z)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-(1-hydroxyhexyl)-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one?

The InChIKey is AGJUUQSLGVCRQA-UPBPMIRPSA-N. The full InChI is InChI=1S/C35H58O12/c1-4-5-11-16-29(41)32-30(42)20-26(38)18-24(36)17-25(37)19-27(39)21-31(43)34(45)33(44)22(2)14-12-9-7-6-8-10-13-15-28(40)23(3)47-35(32)46/h6-10,12-15,23-34,36-45H,4-5,11,16-21H2,1-3H3/b7-6?,10-8-,12-9?,15-13?,22-14-.

What are the key properties of (17Z,23Z)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-(1-hydroxyhexyl)-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one?

(17Z,23Z)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-(1-hydroxyhexyl)-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one has a molecular weight of 670.84 g/mol, XLogP of 0.86, 5 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (17Z,23Z)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-(1-hydroxyhexyl)-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one is sourced from PubChem (CID 6447602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).