[(E)-3-[(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]prop-2-enyl] propanoate

C43H55NO6 — CID 59075648

About [(E)-3-[(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]prop-2-enyl] propanoate

[(E)-3-[(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]prop-2-enyl] propanoate (PubChem CID 59075648) has the molecular formula C43H55NO6 and a molecular weight of 681.91 g/mol. Its IUPAC name is [(E)-3-[(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]prop-2-enyl] propanoate.

Molecular Properties

• Compound Name: [(E)-3-[(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]prop-2-enyl] propanoate
• PubChem CID: 59075648
• Molecular Formula: C43H55NO6
• Molecular Weight: 681.91 g/mol
• Exact Mass: 681.40
• IUPAC Name: [(E)-3-[(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]prop-2-enyl] propanoate
• SMILES: C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c24)[C@@]1(C)C(CC[C@H]2[C@](C)(/C=C/COC(=O)CC)[C@@H](O)CC[C@@]21C)C5)C1=CC(C)(C)OC(C)(C)C1[C@@H]3O
• InChI: InChI=1S/C43H55NO6/c1-11-30(46)49-18-12-16-41(8)28-14-13-23-19-26-25-20-24-27-21-39(4,5)50-40(6,7)33(27)36(47)31(24)32-35(25)44(34(22(2)3)37(32)48)38(26)43(23,10)42(28,9)17-15-29(41)45/h12,16,20-21,23,28-29,33-34,36,45,47H,2,11,13-15,17-19H2,1,3-10H3/b16-12+/t23?,28-,29-,33?,34-,36+,41-,42-,43+/m0/s1
• InChIKey: MDHZZXUGPMGOOF-UNZNUQGBSA-N
• XLogP: 8.11
• TPSA: 97.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.91
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E)-3-[(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]prop-2-enyl] propanoate?

The IUPAC name of [(E)-3-[(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]prop-2-enyl] propanoate (CID 59075648) is [(E)-3-[(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]prop-2-enyl] propanoate.

What is the SMILES notation for [(E)-3-[(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]prop-2-enyl] propanoate?

The canonical SMILES for [(E)-3-[(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]prop-2-enyl] propanoate is C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c24)[C@@]1(C)C(CC[C@H]2[C@](C)(/C=C/COC(=O)CC)[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-[(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]prop-2-enyl] propanoate?

The InChIKey is MDHZZXUGPMGOOF-UNZNUQGBSA-N. The full InChI is InChI=1S/C43H55NO6/c1-11-30(46)49-18-12-16-41(8)28-14-13-23-19-26-25-20-24-27-21-39(4,5)50-40(6,7)33(27)36(47)31(24)32-35(25)44(34(22(2)3)37(32)48)38(26)43(23,10)42(28,9)17-15-29(41)45/h12,16,20-21,23,28-29,33-34,36,45,47H,2,11,13-15,17-19H2,1,3-10H3/b16-12+/t23?,28-,29-,33?,34-,36+,41-,42-,43+/m0/s1.

What are the key properties of [(E)-3-[(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]prop-2-enyl] propanoate?

[(E)-3-[(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]prop-2-enyl] propanoate has a molecular weight of 681.91 g/mol, XLogP of 8.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-3-[(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]prop-2-enyl] propanoate is sourced from PubChem (CID 59075648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).