(3S,6S,9S,12R,18S,27S,30S,34S)-6-benzyl-27-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-18-[(4-chlorophenyl)methyl]-7,16,19,22,25,30,31-heptamethyl-3,9-bis(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32-decaoxo-34-(pyrrolidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-12-carbaldehyde

C69H98Cl2N12O12 — CID 164983335

About (3S,6S,9S,12R,18S,27S,30S,34S)-6-benzyl-27-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-18-[(4-chlorophenyl)methyl]-7,16,19,22,25,30,31-heptamethyl-3,9-bis(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32-decaoxo-34-(pyrrolidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-12-carbaldehyde

(3S,6S,9S,12R,18S,27S,30S,34S)-6-benzyl-27-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-18-[(4-chlorophenyl)methyl]-7,16,19,22,25,30,31-heptamethyl-3,9-bis(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32-decaoxo-34-(pyrrolidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-12-carbaldehyde (PubChem CID 164983335) has the molecular formula C69H98Cl2N12O12 and a molecular weight of 1358.52 g/mol. Its IUPAC name is (3S,6S,9S,12R,18S,27S,30S,34S)-6-benzyl-27-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-18-[(4-chlorophenyl)methyl]-7,16,19,22,25,30,31-heptamethyl-3,9-bis(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32-decaoxo-34-(pyrrolidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-12-carbaldehyde.

Molecular Properties

• Compound Name: (3S,6S,9S,12R,18S,27S,30S,34S)-6-benzyl-27-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-18-[(4-chlorophenyl)methyl]-7,16,19,22,25,30,31-heptamethyl-3,9-bis(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32-decaoxo-34-(pyrrolidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-12-carbaldehyde
• PubChem CID: 164983335
• Molecular Formula: C69H98Cl2N12O12
• Molecular Weight: 1358.52 g/mol
• Exact Mass: 1356.68
• IUPAC Name: (3S,6S,9S,12R,18S,27S,30S,34S)-6-benzyl-27-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-18-[(4-chlorophenyl)methyl]-7,16,19,22,25,30,31-heptamethyl-3,9-bis(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32-decaoxo-34-(pyrrolidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-12-carbaldehyde
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@@H](C(=O)N2CCCC2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC[C@@](C=O)(Cc2cccc(Cl)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(Cl)cc2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C69H98Cl2N12O12/c1-14-45(6)61-68(95)79(10)39-59(87)77(8)40-60(88)81(12)56(35-48-25-27-50(70)28-26-48)67(94)78(9)38-57(85)76-69(42-84,37-49-23-20-24-51(71)33-49)41-72-53(32-44(4)5)65(92)82(13)55(34-47-21-16-15-17-22-47)64(91)73-52(31-43(2)3)63(90)74-54(66(93)83-29-18-19-30-83)36-58(86)80(11)46(7)62(89)75-61/h15-17,20-28,33,42-46,52-56,61,72H,14,18-19,29-32,34-41H2,1-13H3,(H,73,91)(H,74,90)(H,75,89)(H,76,85)/t45-,46-,52-,53-,54-,55-,56-,61-,69+/m0/s1
• InChIKey: FUNRMDLHEVHFPN-BVDZPWDFSA-N
• XLogP: 3.53
• TPSA: 287.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1358.52
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R,18S,27S,30S,34S)-6-benzyl-27-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-18-[(4-chlorophenyl)methyl]-7,16,19,22,25,30,31-heptamethyl-3,9-bis(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32-decaoxo-34-(pyrrolidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-12-carbaldehyde?

The IUPAC name of (3S,6S,9S,12R,18S,27S,30S,34S)-6-benzyl-27-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-18-[(4-chlorophenyl)methyl]-7,16,19,22,25,30,31-heptamethyl-3,9-bis(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32-decaoxo-34-(pyrrolidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-12-carbaldehyde (CID 164983335) is (3S,6S,9S,12R,18S,27S,30S,34S)-6-benzyl-27-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-18-[(4-chlorophenyl)methyl]-7,16,19,22,25,30,31-heptamethyl-3,9-bis(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32-decaoxo-34-(pyrrolidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-12-carbaldehyde.

What is the SMILES notation for (3S,6S,9S,12R,18S,27S,30S,34S)-6-benzyl-27-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-18-[(4-chlorophenyl)methyl]-7,16,19,22,25,30,31-heptamethyl-3,9-bis(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32-decaoxo-34-(pyrrolidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-12-carbaldehyde?

The canonical SMILES for (3S,6S,9S,12R,18S,27S,30S,34S)-6-benzyl-27-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-18-[(4-chlorophenyl)methyl]-7,16,19,22,25,30,31-heptamethyl-3,9-bis(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32-decaoxo-34-(pyrrolidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-12-carbaldehyde is CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@@H](C(=O)N2CCCC2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC[C@@](C=O)(Cc2cccc(Cl)c2)NC(=O)CN(C)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,12R,18S,27S,30S,34S)-6-benzyl-27-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-18-[(4-chlorophenyl)methyl]-7,16,19,22,25,30,31-heptamethyl-3,9-bis(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32-decaoxo-34-(pyrrolidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-12-carbaldehyde?

The InChIKey is FUNRMDLHEVHFPN-BVDZPWDFSA-N. The full InChI is InChI=1S/C69H98Cl2N12O12/c1-14-45(6)61-68(95)79(10)39-59(87)77(8)40-60(88)81(12)56(35-48-25-27-50(70)28-26-48)67(94)78(9)38-57(85)76-69(42-84,37-49-23-20-24-51(71)33-49)41-72-53(32-44(4)5)65(92)82(13)55(34-47-21-16-15-17-22-47)64(91)73-52(31-43(2)3)63(90)74-54(66(93)83-29-18-19-30-83)36-58(86)80(11)46(7)62(89)75-61/h15-17,20-28,33,42-46,52-56,61,72H,14,18-19,29-32,34-41H2,1-13H3,(H,73,91)(H,74,90)(H,75,89)(H,76,85)/t45-,46-,52-,53-,54-,55-,56-,61-,69+/m0/s1.

What are the key properties of (3S,6S,9S,12R,18S,27S,30S,34S)-6-benzyl-27-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-18-[(4-chlorophenyl)methyl]-7,16,19,22,25,30,31-heptamethyl-3,9-bis(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32-decaoxo-34-(pyrrolidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-12-carbaldehyde?

(3S,6S,9S,12R,18S,27S,30S,34S)-6-benzyl-27-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-18-[(4-chlorophenyl)methyl]-7,16,19,22,25,30,31-heptamethyl-3,9-bis(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32-decaoxo-34-(pyrrolidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-12-carbaldehyde has a molecular weight of 1358.52 g/mol, XLogP of 3.53, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R,18S,27S,30S,34S)-6-benzyl-27-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-18-[(4-chlorophenyl)methyl]-7,16,19,22,25,30,31-heptamethyl-3,9-bis(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32-decaoxo-34-(pyrrolidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-12-carbaldehyde is sourced from PubChem (CID 164983335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).