(3S,6S,9S,12S,18S,27S,30S)-6,9-dibenzyl-27-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-18-[(4-chlorophenyl)methyl]-16-ethyl-4,7,19,22,25,30,31-heptamethyl-3-propan-2-yl-34-(pyrrolidine-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

C72H96Cl2N12O12 — CID 171916858

About (3S,6S,9S,12S,18S,27S,30S)-6,9-dibenzyl-27-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-18-[(4-chlorophenyl)methyl]-16-ethyl-4,7,19,22,25,30,31-heptamethyl-3-propan-2-yl-34-(pyrrolidine-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,27S,30S)-6,9-dibenzyl-27-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-18-[(4-chlorophenyl)methyl]-16-ethyl-4,7,19,22,25,30,31-heptamethyl-3-propan-2-yl-34-(pyrrolidine-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 171916858) has the molecular formula C72H96Cl2N12O12 and a molecular weight of 1392.54 g/mol. Its IUPAC name is (3S,6S,9S,12S,18S,27S,30S)-6,9-dibenzyl-27-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-18-[(4-chlorophenyl)methyl]-16-ethyl-4,7,19,22,25,30,31-heptamethyl-3-propan-2-yl-34-(pyrrolidine-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,27S,30S)-6,9-dibenzyl-27-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-18-[(4-chlorophenyl)methyl]-16-ethyl-4,7,19,22,25,30,31-heptamethyl-3-propan-2-yl-34-(pyrrolidine-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: 171916858
• Molecular Formula: C72H96Cl2N12O12
• Molecular Weight: 1392.54 g/mol
• Exact Mass: 1390.66
• IUPAC Name: (3S,6S,9S,12S,18S,27S,30S)-6,9-dibenzyl-27-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-18-[(4-chlorophenyl)methyl]-16-ethyl-4,7,19,22,25,30,31-heptamethyl-3-propan-2-yl-34-(pyrrolidine-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](C)N(C)C(=O)CC(C(=O)N2CCCC2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)CN(CC)C(=O)[C@H](Cc2ccc(Cl)cc2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C72H96Cl2N12O12/c1-13-46(5)63-72(98)80(8)43-61(89)79(7)44-62(90)82(10)58(40-50-30-32-52(73)33-31-50)71(97)85(14-2)42-59(87)75-54(38-51-28-23-29-53(74)36-51)66(92)76-55(37-48-24-17-15-18-25-48)68(94)83(11)57(39-49-26-19-16-20-27-49)70(96)84(12)64(45(3)4)67(93)77-56(69(95)86-34-21-22-35-86)41-60(88)81(9)47(6)65(91)78-63/h15-20,23-33,36,45-47,54-58,63-64H,13-14,21-22,34-35,37-44H2,1-12H3,(H,75,87)(H,76,92)(H,77,93)(H,78,91)/t46-,47-,54-,55-,56?,57-,58-,63-,64-/m0/s1
• InChIKey: YGWFVIYXKCCTPB-JJEWRKIUSA-N
• XLogP: 4.02
• TPSA: 278.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1392.54
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,18S,27S,30S)-6,9-dibenzyl-27-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-18-[(4-chlorophenyl)methyl]-16-ethyl-4,7,19,22,25,30,31-heptamethyl-3-propan-2-yl-34-(pyrrolidine-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,27S,30S)-6,9-dibenzyl-27-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-18-[(4-chlorophenyl)methyl]-16-ethyl-4,7,19,22,25,30,31-heptamethyl-3-propan-2-yl-34-(pyrrolidine-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 171916858) is (3S,6S,9S,12S,18S,27S,30S)-6,9-dibenzyl-27-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-18-[(4-chlorophenyl)methyl]-16-ethyl-4,7,19,22,25,30,31-heptamethyl-3-propan-2-yl-34-(pyrrolidine-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,27S,30S)-6,9-dibenzyl-27-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-18-[(4-chlorophenyl)methyl]-16-ethyl-4,7,19,22,25,30,31-heptamethyl-3-propan-2-yl-34-(pyrrolidine-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,27S,30S)-6,9-dibenzyl-27-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-18-[(4-chlorophenyl)methyl]-16-ethyl-4,7,19,22,25,30,31-heptamethyl-3-propan-2-yl-34-(pyrrolidine-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](C)N(C)C(=O)CC(C(=O)N2CCCC2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)CN(CC)C(=O)[C@H](Cc2ccc(Cl)cc2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O.

What is the InChIKey of (3S,6S,9S,12S,18S,27S,30S)-6,9-dibenzyl-27-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-18-[(4-chlorophenyl)methyl]-16-ethyl-4,7,19,22,25,30,31-heptamethyl-3-propan-2-yl-34-(pyrrolidine-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 YGWFVIYXKCCTPB-JJEWRKIUSA-N. The full InChI is InChI=1S/C72H96Cl2N12O12/c1-13-46(5)63-72(98)80(8)43-61(89)79(7)44-62(90)82(10)58(40-50-30-32-52(73)33-31-50)71(97)85(14-2)42-59(87)75-54(38-51-28-23-29-53(74)36-51)66(92)76-55(37-48-24-17-15-18-25-48)68(94)83(11)57(39-49-26-19-16-20-27-49)70(96)84(12)64(45(3)4)67(93)77-56(69(95)86-34-21-22-35-86)41-60(88)81(9)47(6)65(91)78-63/h15-20,23-33,36,45-47,54-58,63-64H,13-14,21-22,34-35,37-44H2,1-12H3,(H,75,87)(H,76,92)(H,77,93)(H,78,91)/t46-,47-,54-,55-,56?,57-,58-,63-,64-/m0/s1.

What are the key properties of (3S,6S,9S,12S,18S,27S,30S)-6,9-dibenzyl-27-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-18-[(4-chlorophenyl)methyl]-16-ethyl-4,7,19,22,25,30,31-heptamethyl-3-propan-2-yl-34-(pyrrolidine-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,27S,30S)-6,9-dibenzyl-27-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-18-[(4-chlorophenyl)methyl]-16-ethyl-4,7,19,22,25,30,31-heptamethyl-3-propan-2-yl-34-(pyrrolidine-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 1392.54 g/mol, XLogP of 4.02, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,18S,27S,30S)-6,9-dibenzyl-27-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-18-[(4-chlorophenyl)methyl]-16-ethyl-4,7,19,22,25,30,31-heptamethyl-3-propan-2-yl-34-(pyrrolidine-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 171916858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).