(1R,9S,12S,13R,14S,21S,23S,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[1-[(1R,3R,4R)-3-methoxy-4-[3-(2-oxooxolan-3-yl)oxypropoxy]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-ene-2,3,10,16-tetrone

C51H79NO15 — CID 90821140

About (1R,9S,12S,13R,14S,21S,23S,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[1-[(1R,3R,4R)-3-methoxy-4-[3-(2-oxooxolan-3-yl)oxypropoxy]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-ene-2,3,10,16-tetrone

(1R,9S,12S,13R,14S,21S,23S,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[1-[(1R,3R,4R)-3-methoxy-4-[3-(2-oxooxolan-3-yl)oxypropoxy]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-ene-2,3,10,16-tetrone (PubChem CID 90821140) has the molecular formula C51H79NO15 and a molecular weight of 946.18 g/mol. Its IUPAC name is (1R,9S,12S,13R,14S,21S,23S,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[1-[(1R,3R,4R)-3-methoxy-4-[3-(2-oxooxolan-3-yl)oxypropoxy]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-ene-2,3,10,16-tetrone.

Molecular Properties

• Compound Name: (1R,9S,12S,13R,14S,21S,23S,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[1-[(1R,3R,4R)-3-methoxy-4-[3-(2-oxooxolan-3-yl)oxypropoxy]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-ene-2,3,10,16-tetrone
• PubChem CID: 90821140
• Molecular Formula: C51H79NO15
• Molecular Weight: 946.18 g/mol
• Exact Mass: 945.54
• IUPAC Name: (1R,9S,12S,13R,14S,21S,23S,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[1-[(1R,3R,4R)-3-methoxy-4-[3-(2-oxooxolan-3-yl)oxypropoxy]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-ene-2,3,10,16-tetrone
• SMILES: C=CCC1=CC(C)C[C@H](C)C[C@H](OC)C2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](C(C)=C[C@@H]3CC[C@@H](OCCCOC4CCOC4=O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
• InChI: InChI=1S/C51H79NO15/c1-10-14-36-24-30(2)23-31(3)25-43(61-8)46-44(62-9)27-33(5)51(59,67-46)47(55)48(56)52-19-12-11-15-37(52)49(57)66-45(34(6)38(53)29-39(36)54)32(4)26-35-16-17-40(42(28-35)60-7)63-20-13-21-64-41-18-22-65-50(41)58/h10,24,26,30-31,33-35,37-38,40-46,53,59H,1,11-23,25,27-29H2,2-9H3/t30?,31-,33+,34+,35-,37-,38-,40+,41?,42+,43-,44-,45+,46?,51+/m0/s1
• InChIKey: KFNYFCGCRHXFCD-LSGNQMKESA-N
• XLogP: 5.39
• TPSA: 202.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.18
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,9S,12S,13R,14S,21S,23S,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[1-[(1R,3R,4R)-3-methoxy-4-[3-(2-oxooxolan-3-yl)oxypropoxy]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-ene-2,3,10,16-tetrone?

The IUPAC name of (1R,9S,12S,13R,14S,21S,23S,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[1-[(1R,3R,4R)-3-methoxy-4-[3-(2-oxooxolan-3-yl)oxypropoxy]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-ene-2,3,10,16-tetrone (CID 90821140) is (1R,9S,12S,13R,14S,21S,23S,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[1-[(1R,3R,4R)-3-methoxy-4-[3-(2-oxooxolan-3-yl)oxypropoxy]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-ene-2,3,10,16-tetrone.

What is the SMILES notation for (1R,9S,12S,13R,14S,21S,23S,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[1-[(1R,3R,4R)-3-methoxy-4-[3-(2-oxooxolan-3-yl)oxypropoxy]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-ene-2,3,10,16-tetrone?

The canonical SMILES for (1R,9S,12S,13R,14S,21S,23S,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[1-[(1R,3R,4R)-3-methoxy-4-[3-(2-oxooxolan-3-yl)oxypropoxy]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-ene-2,3,10,16-tetrone is C=CCC1=CC(C)C[C@H](C)C[C@H](OC)C2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](C(C)=C[C@@H]3CC[C@@H](OCCCOC4CCOC4=O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC.

What is the InChIKey of (1R,9S,12S,13R,14S,21S,23S,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[1-[(1R,3R,4R)-3-methoxy-4-[3-(2-oxooxolan-3-yl)oxypropoxy]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-ene-2,3,10,16-tetrone?

The InChIKey is KFNYFCGCRHXFCD-LSGNQMKESA-N. The full InChI is InChI=1S/C51H79NO15/c1-10-14-36-24-30(2)23-31(3)25-43(61-8)46-44(62-9)27-33(5)51(59,67-46)47(55)48(56)52-19-12-11-15-37(52)49(57)66-45(34(6)38(53)29-39(36)54)32(4)26-35-16-17-40(42(28-35)60-7)63-20-13-21-64-41-18-22-65-50(41)58/h10,24,26,30-31,33-35,37-38,40-46,53,59H,1,11-23,25,27-29H2,2-9H3/t30?,31-,33+,34+,35-,37-,38-,40+,41?,42+,43-,44-,45+,46?,51+/m0/s1.

What are the key properties of (1R,9S,12S,13R,14S,21S,23S,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[1-[(1R,3R,4R)-3-methoxy-4-[3-(2-oxooxolan-3-yl)oxypropoxy]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-ene-2,3,10,16-tetrone?

(1R,9S,12S,13R,14S,21S,23S,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[1-[(1R,3R,4R)-3-methoxy-4-[3-(2-oxooxolan-3-yl)oxypropoxy]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-ene-2,3,10,16-tetrone has a molecular weight of 946.18 g/mol, XLogP of 5.39, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,12S,13R,14S,21S,23S,25S,27R)-1,14-dihydroxy-23,25-dimethoxy-12-[1-[(1R,3R,4R)-3-methoxy-4-[3-(2-oxooxolan-3-yl)oxypropoxy]cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-ene-2,3,10,16-tetrone is sourced from PubChem (CID 90821140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).