(3S,6S,9S,12S,18S,24S,27S,34S)-24-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-18-[(1R)-1-hydroxyethyl]-6-[[4-[hydroxy-(hydroxyamino)methyl]-3-methoxyphenyl]methyl]-4,10,13,16,22,28,31-heptamethyl-3,9,21,27-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C74H118ClN13O16 — CID 166795712

About (3S,6S,9S,12S,18S,24S,27S,34S)-24-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-18-[(1R)-1-hydroxyethyl]-6-[[4-[hydroxy-(hydroxyamino)methyl]-3-methoxyphenyl]methyl]-4,10,13,16,22,28,31-heptamethyl-3,9,21,27-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

(3S,6S,9S,12S,18S,24S,27S,34S)-24-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-18-[(1R)-1-hydroxyethyl]-6-[[4-[hydroxy-(hydroxyamino)methyl]-3-methoxyphenyl]methyl]-4,10,13,16,22,28,31-heptamethyl-3,9,21,27-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 166795712) has the molecular formula C74H118ClN13O16 and a molecular weight of 1481.29 g/mol. Its IUPAC name is (3S,6S,9S,12S,18S,24S,27S,34S)-24-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-18-[(1R)-1-hydroxyethyl]-6-[[4-[hydroxy-(hydroxyamino)methyl]-3-methoxyphenyl]methyl]-4,10,13,16,22,28,31-heptamethyl-3,9,21,27-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,18S,24S,27S,34S)-24-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-18-[(1R)-1-hydroxyethyl]-6-[[4-[hydroxy-(hydroxyamino)methyl]-3-methoxyphenyl]methyl]-4,10,13,16,22,28,31-heptamethyl-3,9,21,27-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• PubChem CID: 166795712
• Molecular Formula: C74H118ClN13O16
• Molecular Weight: 1481.29 g/mol
• Exact Mass: 1479.85
• IUPAC Name: (3S,6S,9S,12S,18S,24S,27S,34S)-24-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-18-[(1R)-1-hydroxyethyl]-6-[[4-[hydroxy-(hydroxyamino)methyl]-3-methoxyphenyl]methyl]-4,10,13,16,22,28,31-heptamethyl-3,9,21,27-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)C[C@@H](C(=O)N2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(C(O)NO)c(OC)c2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2cccc(Cl)c2)N(C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)C(CC(C)C)N(C)C1=O
• InChI: InChI=1S/C74H118ClN13O16/c1-20-46(10)63-74(102)87(18)57(34-45(8)9)69(97)79-64(47(11)89)73(101)82(13)41-62(92)84(15)58(37-48-25-24-26-50(75)35-48)72(100)86(17)56(33-44(6)7)67(95)76-52(36-49-27-28-51(65(93)80-103)59(38-49)104-19)70(98)85(16)55(32-43(4)5)66(94)77-53(71(99)88-29-22-21-23-30-88)39-60(90)81(12)40-61(91)83(14)54(31-42(2)3)68(96)78-63/h24-28,35,38,42-47,52-58,63-65,80,89,93,103H,20-23,29-34,36-37,39-41H2,1-19H3,(H,76,95)(H,77,94)(H,78,96)(H,79,97)/t46-,47+,52-,53-,54-,55-,56-,57?,58-,63-,64-,65?/m0/s1
• InChIKey: PBHISTHTCFFPLI-WHQPNXGTSA-N
• XLogP: 3.12
• TPSA: 360.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1481.29
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,18S,24S,27S,34S)-24-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-18-[(1R)-1-hydroxyethyl]-6-[[4-[hydroxy-(hydroxyamino)methyl]-3-methoxyphenyl]methyl]-4,10,13,16,22,28,31-heptamethyl-3,9,21,27-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The IUPAC name of (3S,6S,9S,12S,18S,24S,27S,34S)-24-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-18-[(1R)-1-hydroxyethyl]-6-[[4-[hydroxy-(hydroxyamino)methyl]-3-methoxyphenyl]methyl]-4,10,13,16,22,28,31-heptamethyl-3,9,21,27-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 166795712) is (3S,6S,9S,12S,18S,24S,27S,34S)-24-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-18-[(1R)-1-hydroxyethyl]-6-[[4-[hydroxy-(hydroxyamino)methyl]-3-methoxyphenyl]methyl]-4,10,13,16,22,28,31-heptamethyl-3,9,21,27-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

What is the SMILES notation for (3S,6S,9S,12S,18S,24S,27S,34S)-24-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-18-[(1R)-1-hydroxyethyl]-6-[[4-[hydroxy-(hydroxyamino)methyl]-3-methoxyphenyl]methyl]-4,10,13,16,22,28,31-heptamethyl-3,9,21,27-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The canonical SMILES for (3S,6S,9S,12S,18S,24S,27S,34S)-24-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-18-[(1R)-1-hydroxyethyl]-6-[[4-[hydroxy-(hydroxyamino)methyl]-3-methoxyphenyl]methyl]-4,10,13,16,22,28,31-heptamethyl-3,9,21,27-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)C[C@@H](C(=O)N2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccc(C(O)NO)c(OC)c2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2cccc(Cl)c2)N(C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)C(CC(C)C)N(C)C1=O.

What is the InChIKey of (3S,6S,9S,12S,18S,24S,27S,34S)-24-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-18-[(1R)-1-hydroxyethyl]-6-[[4-[hydroxy-(hydroxyamino)methyl]-3-methoxyphenyl]methyl]-4,10,13,16,22,28,31-heptamethyl-3,9,21,27-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The InChIKey is PBHISTHTCFFPLI-WHQPNXGTSA-N. The full InChI is InChI=1S/C74H118ClN13O16/c1-20-46(10)63-74(102)87(18)57(34-45(8)9)69(97)79-64(47(11)89)73(101)82(13)41-62(92)84(15)58(37-48-25-24-26-50(75)35-48)72(100)86(17)56(33-44(6)7)67(95)76-52(36-49-27-28-51(65(93)80-103)59(38-49)104-19)70(98)85(16)55(32-43(4)5)66(94)77-53(71(99)88-29-22-21-23-30-88)39-60(90)81(12)40-61(91)83(14)54(31-42(2)3)68(96)78-63/h24-28,35,38,42-47,52-58,63-65,80,89,93,103H,20-23,29-34,36-37,39-41H2,1-19H3,(H,76,95)(H,77,94)(H,78,96)(H,79,97)/t46-,47+,52-,53-,54-,55-,56-,57?,58-,63-,64-,65?/m0/s1.

What are the key properties of (3S,6S,9S,12S,18S,24S,27S,34S)-24-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-18-[(1R)-1-hydroxyethyl]-6-[[4-[hydroxy-(hydroxyamino)methyl]-3-methoxyphenyl]methyl]-4,10,13,16,22,28,31-heptamethyl-3,9,21,27-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

(3S,6S,9S,12S,18S,24S,27S,34S)-24-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-18-[(1R)-1-hydroxyethyl]-6-[[4-[hydroxy-(hydroxyamino)methyl]-3-methoxyphenyl]methyl]-4,10,13,16,22,28,31-heptamethyl-3,9,21,27-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone has a molecular weight of 1481.29 g/mol, XLogP of 3.12, 19 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,18S,24S,27S,34S)-24-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-18-[(1R)-1-hydroxyethyl]-6-[[4-[hydroxy-(hydroxyamino)methyl]-3-methoxyphenyl]methyl]-4,10,13,16,22,28,31-heptamethyl-3,9,21,27-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 166795712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).