(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]-N-[(2R)-1-hydroxypropan-2-yl]prop-2-enamide

C43H56N2O6 — CID 59075673

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]-N-[(2R)-1-hydroxypropan-2-yl]prop-2-enamide

(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]-N-[(2R)-1-hydroxypropan-2-yl]prop-2-enamide (PubChem CID 59075673) has the molecular formula C43H56N2O6 and a molecular weight of 696.93 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]-N-[(2R)-1-hydroxypropan-2-yl]prop-2-enamide.

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]-N-[(2R)-1-hydroxypropan-2-yl]prop-2-enamide
• PubChem CID: 59075673
• Molecular Formula: C43H56N2O6
• Molecular Weight: 696.93 g/mol
• Exact Mass: 696.41
• 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]-N-[(2R)-1-hydroxypropan-2-yl]prop-2-enamide
• SMILES: C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c24)[C@@]1(C)C(CC[C@H]2[C@](C)(/C=C/C(=O)N[C@H](C)CO)[C@@H](O)CC[C@@]21C)C5)C1=CC(C)(C)OC(C)(C)C1[C@@H]3O
• InChI: InChI=1S/C43H56N2O6/c1-21(2)34-37(50)32-31-24(27-19-39(4,5)51-40(6,7)33(27)36(31)49)18-25-26-17-23-11-12-28-41(8,15-14-30(48)44-22(3)20-46)29(47)13-16-42(28,9)43(23,10)38(26)45(34)35(25)32/h14-15,18-19,22-23,28-29,33-34,36,46-47,49H,1,11-13,16-17,20H2,2-10H3,(H,44,48)/b15-14+/t22-,23?,28+,29+,33?,34+,36-,41+,42+,43-/m1/s1
• InChIKey: VLIFEJOABMLKBU-FJIRUHJDSA-N
• XLogP: 6.65
• TPSA: 121.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.93
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[(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]-N-[(2R)-1-hydroxypropan-2-yl]prop-2-enamide?

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]-N-[(2R)-1-hydroxypropan-2-yl]prop-2-enamide (CID 59075673) 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]-N-[(2R)-1-hydroxypropan-2-yl]prop-2-enamide.

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]-N-[(2R)-1-hydroxypropan-2-yl]prop-2-enamide?

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]-N-[(2R)-1-hydroxypropan-2-yl]prop-2-enamide is C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c24)[C@@]1(C)C(CC[C@H]2[C@](C)(/C=C/C(=O)N[C@H](C)CO)[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]-N-[(2R)-1-hydroxypropan-2-yl]prop-2-enamide?

The InChIKey is VLIFEJOABMLKBU-FJIRUHJDSA-N. The full InChI is InChI=1S/C43H56N2O6/c1-21(2)34-37(50)32-31-24(27-19-39(4,5)51-40(6,7)33(27)36(31)49)18-25-26-17-23-11-12-28-41(8,15-14-30(48)44-22(3)20-46)29(47)13-16-42(28,9)43(23,10)38(26)45(34)35(25)32/h14-15,18-19,22-23,28-29,33-34,36,46-47,49H,1,11-13,16-17,20H2,2-10H3,(H,44,48)/b15-14+/t22-,23?,28+,29+,33?,34+,36-,41+,42+,43-/m1/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]-N-[(2R)-1-hydroxypropan-2-yl]prop-2-enamide?

(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]-N-[(2R)-1-hydroxypropan-2-yl]prop-2-enamide has a molecular weight of 696.93 g/mol, XLogP of 6.65, 5 rotatable bonds, 4 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]-N-[(2R)-1-hydroxypropan-2-yl]prop-2-enamide is sourced from PubChem (CID 59075673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).