6-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(1R,2R)-1-hydroxy-2-methylnonyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]sulfanyl]hexyl benzoate — IUPAC name, SMILES, InChIKey & properties

Name: 6-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(1R,2R)-1-hydroxy-2-methylnonyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]sulfanyl]hexyl benzoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 6-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(1R,2R)-1-hydroxy-2-methylnonyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]sulfanyl]hexyl benzoate

6-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(1R,2R)-1-hydroxy-2-methylnonyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]sulfanyl]hexyl benzoate (PubChem CID 159660646) has the molecular formula C78H135N11O14S and a molecular weight of 1483.07 g/mol. Its IUPAC name is 6-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(1R,2R)-1-hydroxy-2-methylnonyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]sulfanyl]hexyl benzoate.

Molecular Properties

Compound Name	6-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(1R,2R)-1-hydroxy-2-methylnonyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]sulfanyl]hexyl benzoate
PubChem CID	159660646
Molecular Formula	C78H135N11O14S
Molecular Weight	1483.07 g/mol
Exact Mass	1481.99
IUPAC Name	6-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(1R,2R)-1-hydroxy-2-methylnonyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]sulfanyl]hexyl benzoate
SMILES	CCCCCCC[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](SCCCCCCOC(=O)c2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChI	InChI=1S/C78H135N11O14S/c1-25-27-28-29-33-38-53(15)65(90)64-69(94)81-57(26-2)71(96)89(24)77(104-42-37-31-30-36-41-103-78(102)56-39-34-32-35-40-56)76(101)84(19)59(44-48(5)6)68(93)82-62(51(11)12)74(99)83(18)58(43-47(3)4)67(92)79-54(16)66(91)80-55(17)70(95)85(20)60(45-49(7)8)72(97)86(21)61(46-50(9)10)73(98)87(22)63(52(13)14)75(100)88(64)23/h32,34-35,39-40,47-55,57-65,77,90H,25-31,33,36-38,41-46H2,1-24H3,(H,79,92)(H,80,91)(H,81,94)(H,82,93)/t53-,54+,55-,57+,58+,59+,60+,61+,62+,63+,64+,65-,77-/m1/s1
InChIKey	NMQCJMJFJHNVFT-CMCZILKWSA-N
XLogP	8.14
TPSA	305.10 Å²
H-Bond Donors	5
H-Bond Acceptors	15
Rotatable Bonds	28
Heavy Atoms	104
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1483.07
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(1R,2R)-1-hydroxy-2-methylnonyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]sulfanyl]hexyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(1R,2R)-1-hydroxy-2-methylnonyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]sulfanyl]hexyl benzoate?

The IUPAC name of 6-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(1R,2R)-1-hydroxy-2-methylnonyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]sulfanyl]hexyl benzoate (CID 159660646) is 6-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(1R,2R)-1-hydroxy-2-methylnonyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]sulfanyl]hexyl benzoate.

What is the SMILES notation for 6-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(1R,2R)-1-hydroxy-2-methylnonyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]sulfanyl]hexyl benzoate?

The canonical SMILES for 6-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(1R,2R)-1-hydroxy-2-methylnonyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]sulfanyl]hexyl benzoate is CCCCCCC[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](SCCCCCCOC(=O)c2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C.

What is the InChIKey of 6-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(1R,2R)-1-hydroxy-2-methylnonyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]sulfanyl]hexyl benzoate?

The InChIKey is NMQCJMJFJHNVFT-CMCZILKWSA-N. The full InChI is InChI=1S/C78H135N11O14S/c1-25-27-28-29-33-38-53(15)65(90)64-69(94)81-57(26-2)71(96)89(24)77(104-42-37-31-30-36-41-103-78(102)56-39-34-32-35-40-56)76(101)84(19)59(44-48(5)6)68(93)82-62(51(11)12)74(99)83(18)58(43-47(3)4)67(92)79-54(16)66(91)80-55(17)70(95)85(20)60(45-49(7)8)72(97)86(21)61(46-50(9)10)73(98)87(22)63(52(13)14)75(100)88(64)23/h32,34-35,39-40,47-55,57-65,77,90H,25-31,33,36-38,41-46H2,1-24H3,(H,79,92)(H,80,91)(H,81,94)(H,82,93)/t53-,54+,55-,57+,58+,59+,60+,61+,62+,63+,64+,65-,77-/m1/s1.

What are the key properties of 6-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(1R,2R)-1-hydroxy-2-methylnonyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]sulfanyl]hexyl benzoate?

Where does this data come from?

All data for 6-[[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(1R,2R)-1-hydroxy-2-methylnonyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]sulfanyl]hexyl benzoate is sourced from PubChem (CID 159660646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).