(4R,5R,7S,9S,11S,13E,18S,19R,20S,23S)-4,18-dihydroxy-20-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-4,7,9-trimethoxy-5,11,13,19-tetramethyl-15-prop-2-enyl-21-oxa-1-azabicyclo[21.4.0]heptacos-13-ene-2,3,16,22-tetrone

C45H73NO12 — CID 89472442

About (4R,5R,7S,9S,11S,13E,18S,19R,20S,23S)-4,18-dihydroxy-20-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-4,7,9-trimethoxy-5,11,13,19-tetramethyl-15-prop-2-enyl-21-oxa-1-azabicyclo[21.4.0]heptacos-13-ene-2,3,16,22-tetrone

(4R,5R,7S,9S,11S,13E,18S,19R,20S,23S)-4,18-dihydroxy-20-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-4,7,9-trimethoxy-5,11,13,19-tetramethyl-15-prop-2-enyl-21-oxa-1-azabicyclo[21.4.0]heptacos-13-ene-2,3,16,22-tetrone (PubChem CID 89472442) has the molecular formula C45H73NO12 and a molecular weight of 820.07 g/mol. Its IUPAC name is (4R,5R,7S,9S,11S,13E,18S,19R,20S,23S)-4,18-dihydroxy-20-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-4,7,9-trimethoxy-5,11,13,19-tetramethyl-15-prop-2-enyl-21-oxa-1-azabicyclo[21.4.0]heptacos-13-ene-2,3,16,22-tetrone.

Molecular Properties

• Compound Name: (4R,5R,7S,9S,11S,13E,18S,19R,20S,23S)-4,18-dihydroxy-20-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-4,7,9-trimethoxy-5,11,13,19-tetramethyl-15-prop-2-enyl-21-oxa-1-azabicyclo[21.4.0]heptacos-13-ene-2,3,16,22-tetrone
• PubChem CID: 89472442
• Molecular Formula: C45H73NO12
• Molecular Weight: 820.07 g/mol
• Exact Mass: 819.51
• IUPAC Name: (4R,5R,7S,9S,11S,13E,18S,19R,20S,23S)-4,18-dihydroxy-20-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-4,7,9-trimethoxy-5,11,13,19-tetramethyl-15-prop-2-enyl-21-oxa-1-azabicyclo[21.4.0]heptacos-13-ene-2,3,16,22-tetrone
• SMILES: C=CCC1/C=C(\C)C[C@H](C)C[C@H](OC)C[C@@H](OC)C[C@@H](C)[C@@](O)(OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)[C@H](C)[C@@H](O)CC1=O
• InChI: InChI=1S/C45H73NO12/c1-11-14-33-20-27(2)19-28(3)21-34(54-7)25-35(55-8)23-30(5)45(53,57-10)42(50)43(51)46-18-13-12-15-36(46)44(52)58-41(31(6)38(48)26-39(33)49)29(4)22-32-16-17-37(47)40(24-32)56-9/h11,20,22,28,30-38,40-41,47-48,53H,1,12-19,21,23-26H2,2-10H3/b27-20+,29-22+/t28-,30+,31+,32-,33?,34-,35-,36-,37+,38-,40+,41+,45+/m0/s1
• InChIKey: ZHXZOMXDWWAMST-SAQALTEKSA-N
• XLogP: 5.28
• TPSA: 178.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.07
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5R,7S,9S,11S,13E,18S,19R,20S,23S)-4,18-dihydroxy-20-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-4,7,9-trimethoxy-5,11,13,19-tetramethyl-15-prop-2-enyl-21-oxa-1-azabicyclo[21.4.0]heptacos-13-ene-2,3,16,22-tetrone?

The IUPAC name of (4R,5R,7S,9S,11S,13E,18S,19R,20S,23S)-4,18-dihydroxy-20-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-4,7,9-trimethoxy-5,11,13,19-tetramethyl-15-prop-2-enyl-21-oxa-1-azabicyclo[21.4.0]heptacos-13-ene-2,3,16,22-tetrone (CID 89472442) is (4R,5R,7S,9S,11S,13E,18S,19R,20S,23S)-4,18-dihydroxy-20-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-4,7,9-trimethoxy-5,11,13,19-tetramethyl-15-prop-2-enyl-21-oxa-1-azabicyclo[21.4.0]heptacos-13-ene-2,3,16,22-tetrone.

What is the SMILES notation for (4R,5R,7S,9S,11S,13E,18S,19R,20S,23S)-4,18-dihydroxy-20-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-4,7,9-trimethoxy-5,11,13,19-tetramethyl-15-prop-2-enyl-21-oxa-1-azabicyclo[21.4.0]heptacos-13-ene-2,3,16,22-tetrone?

The canonical SMILES for (4R,5R,7S,9S,11S,13E,18S,19R,20S,23S)-4,18-dihydroxy-20-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-4,7,9-trimethoxy-5,11,13,19-tetramethyl-15-prop-2-enyl-21-oxa-1-azabicyclo[21.4.0]heptacos-13-ene-2,3,16,22-tetrone is C=CCC1/C=C(\C)C[C@H](C)C[C@H](OC)C[C@@H](OC)C[C@@H](C)[C@@](O)(OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)[C@H](C)[C@@H](O)CC1=O.

What is the InChIKey of (4R,5R,7S,9S,11S,13E,18S,19R,20S,23S)-4,18-dihydroxy-20-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-4,7,9-trimethoxy-5,11,13,19-tetramethyl-15-prop-2-enyl-21-oxa-1-azabicyclo[21.4.0]heptacos-13-ene-2,3,16,22-tetrone?

The InChIKey is ZHXZOMXDWWAMST-SAQALTEKSA-N. The full InChI is InChI=1S/C45H73NO12/c1-11-14-33-20-27(2)19-28(3)21-34(54-7)25-35(55-8)23-30(5)45(53,57-10)42(50)43(51)46-18-13-12-15-36(46)44(52)58-41(31(6)38(48)26-39(33)49)29(4)22-32-16-17-37(47)40(24-32)56-9/h11,20,22,28,30-38,40-41,47-48,53H,1,12-19,21,23-26H2,2-10H3/b27-20+,29-22+/t28-,30+,31+,32-,33?,34-,35-,36-,37+,38-,40+,41+,45+/m0/s1.

What are the key properties of (4R,5R,7S,9S,11S,13E,18S,19R,20S,23S)-4,18-dihydroxy-20-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-4,7,9-trimethoxy-5,11,13,19-tetramethyl-15-prop-2-enyl-21-oxa-1-azabicyclo[21.4.0]heptacos-13-ene-2,3,16,22-tetrone?

(4R,5R,7S,9S,11S,13E,18S,19R,20S,23S)-4,18-dihydroxy-20-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-4,7,9-trimethoxy-5,11,13,19-tetramethyl-15-prop-2-enyl-21-oxa-1-azabicyclo[21.4.0]heptacos-13-ene-2,3,16,22-tetrone has a molecular weight of 820.07 g/mol, XLogP of 5.28, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R,7S,9S,11S,13E,18S,19R,20S,23S)-4,18-dihydroxy-20-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-4,7,9-trimethoxy-5,11,13,19-tetramethyl-15-prop-2-enyl-21-oxa-1-azabicyclo[21.4.0]heptacos-13-ene-2,3,16,22-tetrone is sourced from PubChem (CID 89472442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).