(3Z,6S,10S,13R,14S,15S)-6-[(2E,4Z)-4-amino-5-butan-2-yloxypenta-2,4-dien-2-yl]-10,14-dihydroxy-3,11,11,13,15-pentamethyl-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione

C30H49NO6 — CID 143101017

About (3Z,6S,10S,13R,14S,15S)-6-[(2E,4Z)-4-amino-5-butan-2-yloxypenta-2,4-dien-2-yl]-10,14-dihydroxy-3,11,11,13,15-pentamethyl-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione

(3Z,6S,10S,13R,14S,15S)-6-[(2E,4Z)-4-amino-5-butan-2-yloxypenta-2,4-dien-2-yl]-10,14-dihydroxy-3,11,11,13,15-pentamethyl-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione (PubChem CID 143101017) has the molecular formula C30H49NO6 and a molecular weight of 519.72 g/mol. Its IUPAC name is (3Z,6S,10S,13R,14S,15S)-6-[(2E,4Z)-4-amino-5-butan-2-yloxypenta-2,4-dien-2-yl]-10,14-dihydroxy-3,11,11,13,15-pentamethyl-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione.

Molecular Properties

• Compound Name: (3Z,6S,10S,13R,14S,15S)-6-[(2E,4Z)-4-amino-5-butan-2-yloxypenta-2,4-dien-2-yl]-10,14-dihydroxy-3,11,11,13,15-pentamethyl-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione
• PubChem CID: 143101017
• Molecular Formula: C30H49NO6
• Molecular Weight: 519.72 g/mol
• Exact Mass: 519.36
• IUPAC Name: (3Z,6S,10S,13R,14S,15S)-6-[(2E,4Z)-4-amino-5-butan-2-yloxypenta-2,4-dien-2-yl]-10,14-dihydroxy-3,11,11,13,15-pentamethyl-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione
• SMILES: CCC(C)O/C=C(N)/C=C(\C)[C@@H]1C/C=C(/C)CC2CC2[C@H](C)[C@H](O)[C@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
• InChI: InChI=1S/C30H49NO6/c1-9-19(4)36-16-23(31)13-18(3)25-11-10-17(2)12-22-14-24(22)20(5)28(34)21(6)29(35)30(7,8)26(32)15-27(33)37-25/h10,13,16,19-22,24-26,28,32,34H,9,11-12,14-15,31H2,1-8H3/b17-10-,18-13+,23-16-/t19?,20-,21-,22?,24?,25-,26-,28-/m0/s1
• InChIKey: ADDLIFSTYKUCDN-FCQCDIGISA-N
• XLogP: 4.82
• TPSA: 119.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.72
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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 (3Z,6S,10S,13R,14S,15S)-6-[(2E,4Z)-4-amino-5-butan-2-yloxypenta-2,4-dien-2-yl]-10,14-dihydroxy-3,11,11,13,15-pentamethyl-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione?

The IUPAC name of (3Z,6S,10S,13R,14S,15S)-6-[(2E,4Z)-4-amino-5-butan-2-yloxypenta-2,4-dien-2-yl]-10,14-dihydroxy-3,11,11,13,15-pentamethyl-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione (CID 143101017) is (3Z,6S,10S,13R,14S,15S)-6-[(2E,4Z)-4-amino-5-butan-2-yloxypenta-2,4-dien-2-yl]-10,14-dihydroxy-3,11,11,13,15-pentamethyl-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione.

What is the SMILES notation for (3Z,6S,10S,13R,14S,15S)-6-[(2E,4Z)-4-amino-5-butan-2-yloxypenta-2,4-dien-2-yl]-10,14-dihydroxy-3,11,11,13,15-pentamethyl-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione?

The canonical SMILES for (3Z,6S,10S,13R,14S,15S)-6-[(2E,4Z)-4-amino-5-butan-2-yloxypenta-2,4-dien-2-yl]-10,14-dihydroxy-3,11,11,13,15-pentamethyl-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione is CCC(C)O/C=C(N)/C=C(\C)[C@@H]1C/C=C(/C)CC2CC2[C@H](C)[C@H](O)[C@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.

What is the InChIKey of (3Z,6S,10S,13R,14S,15S)-6-[(2E,4Z)-4-amino-5-butan-2-yloxypenta-2,4-dien-2-yl]-10,14-dihydroxy-3,11,11,13,15-pentamethyl-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione?

The InChIKey is ADDLIFSTYKUCDN-FCQCDIGISA-N. The full InChI is InChI=1S/C30H49NO6/c1-9-19(4)36-16-23(31)13-18(3)25-11-10-17(2)12-22-14-24(22)20(5)28(34)21(6)29(35)30(7,8)26(32)15-27(33)37-25/h10,13,16,19-22,24-26,28,32,34H,9,11-12,14-15,31H2,1-8H3/b17-10-,18-13+,23-16-/t19?,20-,21-,22?,24?,25-,26-,28-/m0/s1.

What are the key properties of (3Z,6S,10S,13R,14S,15S)-6-[(2E,4Z)-4-amino-5-butan-2-yloxypenta-2,4-dien-2-yl]-10,14-dihydroxy-3,11,11,13,15-pentamethyl-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione?

(3Z,6S,10S,13R,14S,15S)-6-[(2E,4Z)-4-amino-5-butan-2-yloxypenta-2,4-dien-2-yl]-10,14-dihydroxy-3,11,11,13,15-pentamethyl-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione has a molecular weight of 519.72 g/mol, XLogP of 4.82, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,6S,10S,13R,14S,15S)-6-[(2E,4Z)-4-amino-5-butan-2-yloxypenta-2,4-dien-2-yl]-10,14-dihydroxy-3,11,11,13,15-pentamethyl-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione is sourced from PubChem (CID 143101017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).