S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[ethyl-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(pyridin-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate

C82H101IN6O26S3 — CID 146236438

About S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[ethyl-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(pyridin-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate

S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[ethyl-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(pyridin-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate (PubChem CID 146236438) has the molecular formula C82H101IN6O26S3 and a molecular weight of 1809.83 g/mol. Its IUPAC name is S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[ethyl-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(pyridin-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate.

Molecular Properties

• Compound Name: S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[ethyl-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(pyridin-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
• PubChem CID: 146236438
• Molecular Formula: C82H101IN6O26S3
• Molecular Weight: 1809.83 g/mol
• Exact Mass: 1808.50
• IUPAC Name: S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[ethyl-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(pyridin-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
• SMILES: CCN(CC(=O)NCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)[C@H]1CO[C@@H](O[C@H]2[C@H](O[C@H]3C#CC=CC#C[C@]4(O)CC(=O)C(NC(=O)OC)=C3/C4=C\CSSc3ccccn3)O[C@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H]2O)C[C@@H]1OC
• InChI: InChI=1S/C82H101IN6O26S3/c1-11-89(41-59(92)84-31-33-105-35-36-106-34-32-86-80(97)108-42-52-50-24-17-15-22-48(50)49-23-16-18-25-51(49)52)54-43-107-61(39-58(54)100-6)113-74-69(94)66(45(3)110-79(74)112-57-26-14-12-13-20-29-82(99)40-56(91)67(87-81(98)104-10)64(57)53(82)28-37-116-118-60-27-19-21-30-85-60)88-115-62-38-55(90)76(47(5)109-62)117-77(96)63-44(2)65(83)72(75(103-9)71(63)101-7)114-78-70(95)73(102-8)68(93)46(4)111-78/h12-13,15-19,21-25,27-28,30,45-47,52,54-55,57-58,61-62,66,68-70,73-74,76,78-79,88,90,93-95,99H,11,31-43H2,1-10H3,(H,84,92)(H,86,97)(H,87,98)/b13-12?,53-28+/t45-,46+,47-,54+,55+,57+,58+,61+,62+,66-,68+,69+,70-,73-,74-,76-,78+,79+,82+/m1/s1
• InChIKey: JLGKXOVWTJAWRO-FSBGCROKSA-N
• XLogP: 5.77
• TPSA: 398.43 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 32
• Rotatable Bonds: 35
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1809.83
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[ethyl-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(pyridin-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

The IUPAC name of S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[ethyl-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(pyridin-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate (CID 146236438) is S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[ethyl-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(pyridin-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate.

What is the SMILES notation for S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[ethyl-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(pyridin-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

The canonical SMILES for S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[ethyl-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(pyridin-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate is CCN(CC(=O)NCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)[C@H]1CO[C@@H](O[C@H]2[C@H](O[C@H]3C#CC=CC#C[C@]4(O)CC(=O)C(NC(=O)OC)=C3/C4=C\CSSc3ccccn3)O[C@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H]2O)C[C@@H]1OC.

What is the InChIKey of S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[ethyl-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(pyridin-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

The InChIKey is JLGKXOVWTJAWRO-FSBGCROKSA-N. The full InChI is InChI=1S/C82H101IN6O26S3/c1-11-89(41-59(92)84-31-33-105-35-36-106-34-32-86-80(97)108-42-52-50-24-17-15-22-48(50)49-23-16-18-25-51(49)52)54-43-107-61(39-58(54)100-6)113-74-69(94)66(45(3)110-79(74)112-57-26-14-12-13-20-29-82(99)40-56(91)67(87-81(98)104-10)64(57)53(82)28-37-116-118-60-27-19-21-30-85-60)88-115-62-38-55(90)76(47(5)109-62)117-77(96)63-44(2)65(83)72(75(103-9)71(63)101-7)114-78-70(95)73(102-8)68(93)46(4)111-78/h12-13,15-19,21-25,27-28,30,45-47,52,54-55,57-58,61-62,66,68-70,73-74,76,78-79,88,90,93-95,99H,11,31-43H2,1-10H3,(H,84,92)(H,86,97)(H,87,98)/b13-12?,53-28+/t45-,46+,47-,54+,55+,57+,58+,61+,62+,66-,68+,69+,70-,73-,74-,76-,78+,79+,82+/m1/s1.

What are the key properties of S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[ethyl-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(pyridin-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate?

S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[ethyl-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(pyridin-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate has a molecular weight of 1809.83 g/mol, XLogP of 5.77, 35 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[ethyl-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,9R,13E)-9-hydroxy-12-(methoxycarbonylamino)-11-oxo-13-[2-(pyridin-2-yldisulfanyl)ethylidene]-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate is sourced from PubChem (CID 146236438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).