(E)-3-[(4S,7S,8S,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]prop-2-enal

C40H49NO5 — CID 59887774

About (E)-3-[(4S,7S,8S,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]prop-2-enal

(E)-3-[(4S,7S,8S,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]prop-2-enal (PubChem CID 59887774) has the molecular formula C40H49NO5 and a molecular weight of 623.83 g/mol. Its IUPAC name is (E)-3-[(4S,7S,8S,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]prop-2-enal.

Molecular Properties

• Compound Name: (E)-3-[(4S,7S,8S,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]prop-2-enal
• PubChem CID: 59887774
• Molecular Formula: C40H49NO5
• Molecular Weight: 623.83 g/mol
• Exact Mass: 623.36
• IUPAC Name: (E)-3-[(4S,7S,8S,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]prop-2-enal
• SMILES: C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c24)C1(C)C(CCC2[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/C40H49NO5/c1-20(2)31-34(45)29-28-22(25-19-36(3,4)46-37(5,6)30(25)33(28)44)18-23-24-17-21-11-12-26-38(7,14-10-16-42)27(43)13-15-39(26,8)40(21,9)35(24)41(31)32(23)29/h10,14,16,18-19,21,26-27,30-31,33,43-44H,1,11-13,15,17H2,2-9H3/b14-10+/t21?,26?,27-,30?,31-,33+,38-,39-,40?/m0/s1
• InChIKey: ZCLOWBXNKUYDPI-FABYVLTESA-N
• XLogP: 7.35
• TPSA: 88.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.83
LogP ≤ 5	7.35
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'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(4S,7S,8S,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]prop-2-enal?

The IUPAC name of (E)-3-[(4S,7S,8S,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]prop-2-enal (CID 59887774) is (E)-3-[(4S,7S,8S,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]prop-2-enal.

What is the SMILES notation for (E)-3-[(4S,7S,8S,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]prop-2-enal?

The canonical SMILES for (E)-3-[(4S,7S,8S,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]prop-2-enal is C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c24)C1(C)C(CCC2[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 (E)-3-[(4S,7S,8S,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]prop-2-enal?

The InChIKey is ZCLOWBXNKUYDPI-FABYVLTESA-N. The full InChI is InChI=1S/C40H49NO5/c1-20(2)31-34(45)29-28-22(25-19-36(3,4)46-37(5,6)30(25)33(28)44)18-23-24-17-21-11-12-26-38(7,14-10-16-42)27(43)13-15-39(26,8)40(21,9)35(24)41(31)32(23)29/h10,14,16,18-19,21,26-27,30-31,33,43-44H,1,11-13,15,17H2,2-9H3/b14-10+/t21?,26?,27-,30?,31-,33+,38-,39-,40?/m0/s1.

What are the key properties of (E)-3-[(4S,7S,8S,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]prop-2-enal?

(E)-3-[(4S,7S,8S,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]prop-2-enal has a molecular weight of 623.83 g/mol, XLogP of 7.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[(4S,7S,8S,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]prop-2-enal is sourced from PubChem (CID 59887774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).