(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-[3-[2-(dimethylamino)ethylsulfanyl]propyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]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

C48H80N2O12S — CID 167371136

About (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-[3-[2-(dimethylamino)ethylsulfanyl]propyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]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-(dimethylamino)ethylsulfanyl]propyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]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 167371136) has the molecular formula C48H80N2O12S and a molecular weight of 909.24 g/mol. Its IUPAC name is (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-[3-[2-(dimethylamino)ethylsulfanyl]propyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]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-(dimethylamino)ethylsulfanyl]propyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]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: 167371136
• Molecular Formula: C48H80N2O12S
• Molecular Weight: 909.24 g/mol
• Exact Mass: 908.54
• IUPAC Name: (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-[3-[2-(dimethylamino)ethylsulfanyl]propyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]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)C)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)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/C48H80N2O12S/c1-29-22-30(2)24-41(59-9)44-42(60-10)26-32(4)48(57,62-44)45(54)46(55)50-18-12-11-15-36(50)47(56)61-43(31(3)25-34-16-17-37(51)40(27-34)58-8)33(5)38(52)28-39(53)35(23-29)14-13-20-63-21-19-49(6)7/h23,25,30,32-38,40-44,51-52,57H,11-22,24,26-28H2,1-10H3/b29-23+,31-25+/t30-,32+,33+,34-,35+,36-,37+,38-,40+,41-,42-,43+,44+,48+/m0/s1
• InChIKey: IRONJEHIWFFYJM-GFQFOOHVSA-N
• XLogP: 5.14
• TPSA: 181.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.24
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
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-(dimethylamino)ethylsulfanyl]propyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]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-(dimethylamino)ethylsulfanyl]propyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]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 167371136) is (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-[3-[2-(dimethylamino)ethylsulfanyl]propyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]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-(dimethylamino)ethylsulfanyl]propyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]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-(dimethylamino)ethylsulfanyl]propyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]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)C)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)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-(dimethylamino)ethylsulfanyl]propyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]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 IRONJEHIWFFYJM-GFQFOOHVSA-N. The full InChI is InChI=1S/C48H80N2O12S/c1-29-22-30(2)24-41(59-9)44-42(60-10)26-32(4)48(57,62-44)45(54)46(55)50-18-12-11-15-36(50)47(56)61-43(31(3)25-34-16-17-37(51)40(27-34)58-8)33(5)38(52)28-39(53)35(23-29)14-13-20-63-21-19-49(6)7/h23,25,30,32-38,40-44,51-52,57H,11-22,24,26-28H2,1-10H3/b29-23+,31-25+/t30-,32+,33+,34-,35+,36-,37+,38-,40+,41-,42-,43+,44+,48+/m0/s1.

What are the key properties of (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-[3-[2-(dimethylamino)ethylsulfanyl]propyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]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-(dimethylamino)ethylsulfanyl]propyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]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 909.24 g/mol, XLogP of 5.14, 12 rotatable bonds, 3 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-(dimethylamino)ethylsulfanyl]propyl]-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]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 167371136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).