(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-[3-(2-aminoethylsulfanyl)propyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

C46H76N2O12S — CID 164793651

About (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-[3-(2-aminoethylsulfanyl)propyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone

(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-[3-(2-aminoethylsulfanyl)propyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone (PubChem CID 164793651) has the molecular formula C46H76N2O12S and a molecular weight of 881.18 g/mol. Its IUPAC name is (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-[3-(2-aminoethylsulfanyl)propyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone.

Molecular Properties

• Compound Name: (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-[3-(2-aminoethylsulfanyl)propyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
• PubChem CID: 164793651
• Molecular Formula: C46H76N2O12S
• Molecular Weight: 881.18 g/mol
• Exact Mass: 880.51
• IUPAC Name: (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-[3-(2-aminoethylsulfanyl)propyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-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@@H](CCCSCCN)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](CO)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]1[C@@H](OC)C[C@H]2C
• InChI: InChI=1S/C46H76N2O12S/c1-27-19-28(2)21-39(57-6)42-40(58-7)23-30(4)46(56,60-42)43(53)44(54)48-16-9-8-12-35(48)45(55)59-41(29(3)22-32-13-14-36(50)34(24-32)26-49)31(5)37(51)25-38(52)33(20-27)11-10-17-61-18-15-47/h20,22,28,30-37,39-42,49-51,56H,8-19,21,23-26,47H2,1-7H3/b27-20+,29-22+/t28-,30+,31+,32-,33+,34-,35-,36+,37-,39-,40-,41+,42+,46+/m0/s1
• InChIKey: FWGMENGMCZLELE-RZLQPHBRSA-N
• XLogP: 4.13
• TPSA: 215.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.18
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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,17R,18E,21S,23S,24R,25S,27R)-17-[3-(2-aminoethylsulfanyl)propyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The IUPAC name of (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-[3-(2-aminoethylsulfanyl)propyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone (CID 164793651) is (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-[3-(2-aminoethylsulfanyl)propyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-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,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-[3-(2-aminoethylsulfanyl)propyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The canonical SMILES for (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-[3-(2-aminoethylsulfanyl)propyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-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@@H](CCCSCCN)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](CO)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]1[C@@H](OC)C[C@H]2C.

What is the InChIKey of (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-[3-(2-aminoethylsulfanyl)propyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

The InChIKey is FWGMENGMCZLELE-RZLQPHBRSA-N. The full InChI is InChI=1S/C46H76N2O12S/c1-27-19-28(2)21-39(57-6)42-40(58-7)23-30(4)46(56,60-42)43(53)44(54)48-16-9-8-12-35(48)45(55)59-41(29(3)22-32-13-14-36(50)34(24-32)26-49)31(5)37(51)25-38(52)33(20-27)11-10-17-61-18-15-47/h20,22,28,30-37,39-42,49-51,56H,8-19,21,23-26,47H2,1-7H3/b27-20+,29-22+/t28-,30+,31+,32-,33+,34-,35-,36+,37-,39-,40-,41+,42+,46+/m0/s1.

What are the key properties of (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-[3-(2-aminoethylsulfanyl)propyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone?

(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-[3-(2-aminoethylsulfanyl)propyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone has a molecular weight of 881.18 g/mol, XLogP of 4.13, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-[3-(2-aminoethylsulfanyl)propyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)cyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone is sourced from PubChem (CID 164793651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).