(1R,12S,13R,14S,18E,21S,23S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-[(E)-3-[4-(2-methylpropanoyl)phenyl]prop-2-enyl]-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

C54H79NO13 — CID 90120920

About (1R,12S,13R,14S,18E,21S,23S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-[(E)-3-[4-(2-methylpropanoyl)phenyl]prop-2-enyl]-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

(1R,12S,13R,14S,18E,21S,23S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-[(E)-3-[4-(2-methylpropanoyl)phenyl]prop-2-enyl]-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone (PubChem CID 90120920) has the molecular formula C54H79NO13 and a molecular weight of 950.22 g/mol. Its IUPAC name is (1R,12S,13R,14S,18E,21S,23S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-[(E)-3-[4-(2-methylpropanoyl)phenyl]prop-2-enyl]-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone.

Molecular Properties

• Compound Name: (1R,12S,13R,14S,18E,21S,23S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-[(E)-3-[4-(2-methylpropanoyl)phenyl]prop-2-enyl]-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
• PubChem CID: 90120920
• Molecular Formula: C54H79NO13
• Molecular Weight: 950.22 g/mol
• Exact Mass: 949.56
• IUPAC Name: (1R,12S,13R,14S,18E,21S,23S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-[(E)-3-[4-(2-methylpropanoyl)phenyl]prop-2-enyl]-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
• SMILES: CO[C@H]1C[C@@H](C)C/C(C)=C/C(C/C=C/c2ccc(C(=O)C(C)C)cc2)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/C2CC[C@@H](O)[C@H](CO)C2)OC(=O)C2CCCCN2C(=O)C(=O)[C@]2(O)OC1[C@@H](OC)C[C@H]2C
• InChI: InChI=1S/C54H79NO13/c1-31(2)48(60)39-19-16-37(17-20-39)13-12-14-40-24-32(3)23-33(4)25-46(65-8)50-47(66-9)27-35(6)54(64,68-50)51(61)52(62)55-22-11-10-15-42(55)53(63)67-49(36(7)44(58)29-45(40)59)34(5)26-38-18-21-43(57)41(28-38)30-56/h12-13,16-17,19-20,24,26,31,33,35-36,38,40-44,46-47,49-50,56-58,64H,10-11,14-15,18,21-23,25,27-30H2,1-9H3/b13-12+,32-24+,34-26+/t33-,35+,36+,38?,40?,41-,42?,43+,44-,46-,47-,49+,50?,54+/m0/s1
• InChIKey: KGJANMBGKHFTMR-QCNQJFJQSA-N
• XLogP: 6.60
• TPSA: 206.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.22
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,12S,13R,14S,18E,21S,23S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-[(E)-3-[4-(2-methylpropanoyl)phenyl]prop-2-enyl]-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The IUPAC name of (1R,12S,13R,14S,18E,21S,23S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-[(E)-3-[4-(2-methylpropanoyl)phenyl]prop-2-enyl]-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone (CID 90120920) is (1R,12S,13R,14S,18E,21S,23S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-[(E)-3-[4-(2-methylpropanoyl)phenyl]prop-2-enyl]-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone.

What is the SMILES notation for (1R,12S,13R,14S,18E,21S,23S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-[(E)-3-[4-(2-methylpropanoyl)phenyl]prop-2-enyl]-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The canonical SMILES for (1R,12S,13R,14S,18E,21S,23S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-[(E)-3-[4-(2-methylpropanoyl)phenyl]prop-2-enyl]-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone is CO[C@H]1C[C@@H](C)C/C(C)=C/C(C/C=C/c2ccc(C(=O)C(C)C)cc2)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/C2CC[C@@H](O)[C@H](CO)C2)OC(=O)C2CCCCN2C(=O)C(=O)[C@]2(O)OC1[C@@H](OC)C[C@H]2C.

What is the InChIKey of (1R,12S,13R,14S,18E,21S,23S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-[(E)-3-[4-(2-methylpropanoyl)phenyl]prop-2-enyl]-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The InChIKey is KGJANMBGKHFTMR-QCNQJFJQSA-N. The full InChI is InChI=1S/C54H79NO13/c1-31(2)48(60)39-19-16-37(17-20-39)13-12-14-40-24-32(3)23-33(4)25-46(65-8)50-47(66-9)27-35(6)54(64,68-50)51(61)52(62)55-22-11-10-15-42(55)53(63)67-49(36(7)44(58)29-45(40)59)34(5)26-38-18-21-43(57)41(28-38)30-56/h12-13,16-17,19-20,24,26,31,33,35-36,38,40-44,46-47,49-50,56-58,64H,10-11,14-15,18,21-23,25,27-30H2,1-9H3/b13-12+,32-24+,34-26+/t33-,35+,36+,38?,40?,41-,42?,43+,44-,46-,47-,49+,50?,54+/m0/s1.

What are the key properties of (1R,12S,13R,14S,18E,21S,23S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-[(E)-3-[4-(2-methylpropanoyl)phenyl]prop-2-enyl]-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

(1R,12S,13R,14S,18E,21S,23S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-[(E)-3-[4-(2-methylpropanoyl)phenyl]prop-2-enyl]-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone has a molecular weight of 950.22 g/mol, XLogP of 6.60, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,12S,13R,14S,18E,21S,23S,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-[(E)-3-[4-(2-methylpropanoyl)phenyl]prop-2-enyl]-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone is sourced from PubChem (CID 90120920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).