(2E,4E)-5-[(3S,4S,7S,8S,9R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methylpenta-2,4-dienal

C43H53NO5 — CID 59888011

About (2E,4E)-5-[(3S,4S,7S,8S,9R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methylpenta-2,4-dienal

(2E,4E)-5-[(3S,4S,7S,8S,9R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methylpenta-2,4-dienal (PubChem CID 59888011) has the molecular formula C43H53NO5 and a molecular weight of 663.90 g/mol. Its IUPAC name is (2E,4E)-5-[(3S,4S,7S,8S,9R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methylpenta-2,4-dienal.

Molecular Properties

• Compound Name: (2E,4E)-5-[(3S,4S,7S,8S,9R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methylpenta-2,4-dienal
• PubChem CID: 59888011
• Molecular Formula: C43H53NO5
• Molecular Weight: 663.90 g/mol
• Exact Mass: 663.39
• IUPAC Name: (2E,4E)-5-[(3S,4S,7S,8S,9R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methylpenta-2,4-dienal
• SMILES: C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c24)[C@@]1(C)C(CC[C@H]2[C@](C)(/C=C/C=C(\C)C=O)[C@@H](O)CC[C@@]21C)C5)C1=CC(C)(C)OC(C)(C)C1[C@@H]3O
• InChI: InChI=1S/C43H53NO5/c1-22(2)34-37(48)32-31-25(28-20-39(4,5)49-40(6,7)33(28)36(31)47)19-26-27-18-24-13-14-29-41(8,16-11-12-23(3)21-45)30(46)15-17-42(29,9)43(24,10)38(27)44(34)35(26)32/h11-12,16,19-21,24,29-30,33-34,36,46-47H,1,13-15,17-18H2,2-10H3/b16-11+,23-12+/t24?,29-,30-,33?,34-,36+,41-,42-,43+/m0/s1
• InChIKey: DKIDXYAMTVHWFO-KDDUPRDFSA-N
• XLogP: 8.30
• TPSA: 88.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.90
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[(3S,4S,7S,8S,9R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methylpenta-2,4-dienal?

The IUPAC name of (2E,4E)-5-[(3S,4S,7S,8S,9R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methylpenta-2,4-dienal (CID 59888011) is (2E,4E)-5-[(3S,4S,7S,8S,9R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methylpenta-2,4-dienal.

What is the SMILES notation for (2E,4E)-5-[(3S,4S,7S,8S,9R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methylpenta-2,4-dienal?

The canonical SMILES for (2E,4E)-5-[(3S,4S,7S,8S,9R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methylpenta-2,4-dienal is C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c24)[C@@]1(C)C(CC[C@H]2[C@](C)(/C=C/C=C(\C)C=O)[C@@H](O)CC[C@@]21C)C5)C1=CC(C)(C)OC(C)(C)C1[C@@H]3O.

What is the InChIKey of (2E,4E)-5-[(3S,4S,7S,8S,9R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methylpenta-2,4-dienal?

The InChIKey is DKIDXYAMTVHWFO-KDDUPRDFSA-N. The full InChI is InChI=1S/C43H53NO5/c1-22(2)34-37(48)32-31-25(28-20-39(4,5)49-40(6,7)33(28)36(31)47)19-26-27-18-24-13-14-29-41(8,16-11-12-23(3)21-45)30(46)15-17-42(29,9)43(24,10)38(27)44(34)35(26)32/h11-12,16,19-21,24,29-30,33-34,36,46-47H,1,13-15,17-18H2,2-10H3/b16-11+,23-12+/t24?,29-,30-,33?,34-,36+,41-,42-,43+/m0/s1.

What are the key properties of (2E,4E)-5-[(3S,4S,7S,8S,9R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methylpenta-2,4-dienal?

(2E,4E)-5-[(3S,4S,7S,8S,9R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methylpenta-2,4-dienal has a molecular weight of 663.90 g/mol, XLogP of 8.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-5-[(3S,4S,7S,8S,9R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-2-methylpenta-2,4-dienal is sourced from PubChem (CID 59888011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).