2-[(6S,9S,18S,36S)-1-[2-[(3aS,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl]-18-[(2S)-butan-2-yl]-9-[(2R,3R)-3,4-dihydroxybutan-2-yl]-4-hydroxy-7,10,13,16,19,22,26,35,38-nonaoxo-34-oxa-26λ4-thia-2,8,14,17,20,23,28-heptazahexacyclo[22.10.4.212,27.129,33.02,6.030,40]hentetraconta-27(40),29,31,33(39)-tetraen-36-yl]acetamide

C54H69N9O17S — CID 161007944

About 2-[(6S,9S,18S,36S)-1-[2-[(3aS,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl]-18-[(2S)-butan-2-yl]-9-[(2R,3R)-3,4-dihydroxybutan-2-yl]-4-hydroxy-7,10,13,16,19,22,26,35,38-nonaoxo-34-oxa-26λ4-thia-2,8,14,17,20,23,28-heptazahexacyclo[22.10.4.212,27.129,33.02,6.030,40]hentetraconta-27(40),29,31,33(39)-tetraen-36-yl]acetamide

2-[(6S,9S,18S,36S)-1-[2-[(3aS,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl]-18-[(2S)-butan-2-yl]-9-[(2R,3R)-3,4-dihydroxybutan-2-yl]-4-hydroxy-7,10,13,16,19,22,26,35,38-nonaoxo-34-oxa-26λ4-thia-2,8,14,17,20,23,28-heptazahexacyclo[22.10.4.212,27.129,33.02,6.030,40]hentetraconta-27(40),29,31,33(39)-tetraen-36-yl]acetamide (PubChem CID 161007944) has the molecular formula C54H69N9O17S and a molecular weight of 1148.26 g/mol. Its IUPAC name is 2-[(6S,9S,18S,36S)-1-[2-[(3aS,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl]-18-[(2S)-butan-2-yl]-9-[(2R,3R)-3,4-dihydroxybutan-2-yl]-4-hydroxy-7,10,13,16,19,22,26,35,38-nonaoxo-34-oxa-26λ4-thia-2,8,14,17,20,23,28-heptazahexacyclo[22.10.4.212,27.129,33.02,6.030,40]hentetraconta-27(40),29,31,33(39)-tetraen-36-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(6S,9S,18S,36S)-1-[2-[(3aS,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl]-18-[(2S)-butan-2-yl]-9-[(2R,3R)-3,4-dihydroxybutan-2-yl]-4-hydroxy-7,10,13,16,19,22,26,35,38-nonaoxo-34-oxa-26λ4-thia-2,8,14,17,20,23,28-heptazahexacyclo[22.10.4.212,27.129,33.02,6.030,40]hentetraconta-27(40),29,31,33(39)-tetraen-36-yl]acetamide
• PubChem CID: 161007944
• Molecular Formula: C54H69N9O17S
• Molecular Weight: 1148.26 g/mol
• Exact Mass: 1147.45
• IUPAC Name: 2-[(6S,9S,18S,36S)-1-[2-[(3aS,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl]-18-[(2S)-butan-2-yl]-9-[(2R,3R)-3,4-dihydroxybutan-2-yl]-4-hydroxy-7,10,13,16,19,22,26,35,38-nonaoxo-34-oxa-26λ4-thia-2,8,14,17,20,23,28-heptazahexacyclo[22.10.4.212,27.129,33.02,6.030,40]hentetraconta-27(40),29,31,33(39)-tetraen-36-yl]acetamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)CNC(=O)C2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3CC(O)CN3C3(CCN4C(=O)[C@@H]5[C@H](C4=O)C4(C)C=CC5(C)O4)Oc4ccc5c(c([nH]c5c4)S(=O)CC(NC(=O)CNC1=O)C(=O)C[C@@H](CC(N)=O)C3=O)C2
• InChI: InChI=1S/C54H69N9O17S/c1-6-24(2)43-48(75)57-19-39(70)58-33-23-81(78)49-31-13-27(46(73)56-20-40(71)60-43)15-36(67)44(25(3)37(68)22-64)61-47(74)34-17-28(65)21-63(34)54(45(72)26(14-35(33)66)16-38(55)69,79-29-7-8-30(31)32(18-29)59-49)11-12-62-50(76)41-42(51(62)77)53(5)10-9-52(41,4)80-53/h7-10,18,24-28,33-34,37,41-44,59,64-65,68H,6,11-17,19-23H2,1-5H3,(H2,55,69)(H,56,73)(H,57,75)(H,58,70)(H,60,71)(H,61,74)/t24-,25-,26-,27?,28?,33?,34-,37-,41-,42+,43-,44-,52?,53?,54?,81?/m0/s1
• InChIKey: TYVHSPPVJJNNGP-SNBCEXJTSA-N
• XLogP: -3.20
• TPSA: 392.43 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1148.26
LogP ≤ 5	-3.20
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(6S,9S,18S,36S)-1-[2-[(3aS,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl]-18-[(2S)-butan-2-yl]-9-[(2R,3R)-3,4-dihydroxybutan-2-yl]-4-hydroxy-7,10,13,16,19,22,26,35,38-nonaoxo-34-oxa-26λ4-thia-2,8,14,17,20,23,28-heptazahexacyclo[22.10.4.212,27.129,33.02,6.030,40]hentetraconta-27(40),29,31,33(39)-tetraen-36-yl]acetamide?

The IUPAC name of 2-[(6S,9S,18S,36S)-1-[2-[(3aS,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl]-18-[(2S)-butan-2-yl]-9-[(2R,3R)-3,4-dihydroxybutan-2-yl]-4-hydroxy-7,10,13,16,19,22,26,35,38-nonaoxo-34-oxa-26λ4-thia-2,8,14,17,20,23,28-heptazahexacyclo[22.10.4.212,27.129,33.02,6.030,40]hentetraconta-27(40),29,31,33(39)-tetraen-36-yl]acetamide (CID 161007944) is 2-[(6S,9S,18S,36S)-1-[2-[(3aS,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl]-18-[(2S)-butan-2-yl]-9-[(2R,3R)-3,4-dihydroxybutan-2-yl]-4-hydroxy-7,10,13,16,19,22,26,35,38-nonaoxo-34-oxa-26λ4-thia-2,8,14,17,20,23,28-heptazahexacyclo[22.10.4.212,27.129,33.02,6.030,40]hentetraconta-27(40),29,31,33(39)-tetraen-36-yl]acetamide.

What is the SMILES notation for 2-[(6S,9S,18S,36S)-1-[2-[(3aS,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl]-18-[(2S)-butan-2-yl]-9-[(2R,3R)-3,4-dihydroxybutan-2-yl]-4-hydroxy-7,10,13,16,19,22,26,35,38-nonaoxo-34-oxa-26λ4-thia-2,8,14,17,20,23,28-heptazahexacyclo[22.10.4.212,27.129,33.02,6.030,40]hentetraconta-27(40),29,31,33(39)-tetraen-36-yl]acetamide?

The canonical SMILES for 2-[(6S,9S,18S,36S)-1-[2-[(3aS,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl]-18-[(2S)-butan-2-yl]-9-[(2R,3R)-3,4-dihydroxybutan-2-yl]-4-hydroxy-7,10,13,16,19,22,26,35,38-nonaoxo-34-oxa-26λ4-thia-2,8,14,17,20,23,28-heptazahexacyclo[22.10.4.212,27.129,33.02,6.030,40]hentetraconta-27(40),29,31,33(39)-tetraen-36-yl]acetamide is CC[C@H](C)[C@@H]1NC(=O)CNC(=O)C2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3CC(O)CN3C3(CCN4C(=O)[C@@H]5[C@H](C4=O)C4(C)C=CC5(C)O4)Oc4ccc5c(c([nH]c5c4)S(=O)CC(NC(=O)CNC1=O)C(=O)C[C@@H](CC(N)=O)C3=O)C2.

What is the InChIKey of 2-[(6S,9S,18S,36S)-1-[2-[(3aS,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl]-18-[(2S)-butan-2-yl]-9-[(2R,3R)-3,4-dihydroxybutan-2-yl]-4-hydroxy-7,10,13,16,19,22,26,35,38-nonaoxo-34-oxa-26λ4-thia-2,8,14,17,20,23,28-heptazahexacyclo[22.10.4.212,27.129,33.02,6.030,40]hentetraconta-27(40),29,31,33(39)-tetraen-36-yl]acetamide?

The InChIKey is TYVHSPPVJJNNGP-SNBCEXJTSA-N. The full InChI is InChI=1S/C54H69N9O17S/c1-6-24(2)43-48(75)57-19-39(70)58-33-23-81(78)49-31-13-27(46(73)56-20-40(71)60-43)15-36(67)44(25(3)37(68)22-64)61-47(74)34-17-28(65)21-63(34)54(45(72)26(14-35(33)66)16-38(55)69,79-29-7-8-30(31)32(18-29)59-49)11-12-62-50(76)41-42(51(62)77)53(5)10-9-52(41,4)80-53/h7-10,18,24-28,33-34,37,41-44,59,64-65,68H,6,11-17,19-23H2,1-5H3,(H2,55,69)(H,56,73)(H,57,75)(H,58,70)(H,60,71)(H,61,74)/t24-,25-,26-,27?,28?,33?,34-,37-,41-,42+,43-,44-,52?,53?,54?,81?/m0/s1.

What are the key properties of 2-[(6S,9S,18S,36S)-1-[2-[(3aS,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl]-18-[(2S)-butan-2-yl]-9-[(2R,3R)-3,4-dihydroxybutan-2-yl]-4-hydroxy-7,10,13,16,19,22,26,35,38-nonaoxo-34-oxa-26λ4-thia-2,8,14,17,20,23,28-heptazahexacyclo[22.10.4.212,27.129,33.02,6.030,40]hentetraconta-27(40),29,31,33(39)-tetraen-36-yl]acetamide?

2-[(6S,9S,18S,36S)-1-[2-[(3aS,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl]-18-[(2S)-butan-2-yl]-9-[(2R,3R)-3,4-dihydroxybutan-2-yl]-4-hydroxy-7,10,13,16,19,22,26,35,38-nonaoxo-34-oxa-26λ4-thia-2,8,14,17,20,23,28-heptazahexacyclo[22.10.4.212,27.129,33.02,6.030,40]hentetraconta-27(40),29,31,33(39)-tetraen-36-yl]acetamide has a molecular weight of 1148.26 g/mol, XLogP of -3.20, 10 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6S,9S,18S,36S)-1-[2-[(3aS,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]ethyl]-18-[(2S)-butan-2-yl]-9-[(2R,3R)-3,4-dihydroxybutan-2-yl]-4-hydroxy-7,10,13,16,19,22,26,35,38-nonaoxo-34-oxa-26λ4-thia-2,8,14,17,20,23,28-heptazahexacyclo[22.10.4.212,27.129,33.02,6.030,40]hentetraconta-27(40),29,31,33(39)-tetraen-36-yl]acetamide is sourced from PubChem (CID 161007944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).