(3S,6S,9S,12S,15S,18S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,13,15,16,28,30-heptamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-3,12-bis(2-methylpropyl)-22-pentyl-34-(piperidine-1-carbonyl)-24-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C73H116N12O14 — CID 153486937

About (3S,6S,9S,12S,15S,18S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,13,15,16,28,30-heptamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-3,12-bis(2-methylpropyl)-22-pentyl-34-(piperidine-1-carbonyl)-24-propan-2-yl-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,15S,18S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,13,15,16,28,30-heptamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-3,12-bis(2-methylpropyl)-22-pentyl-34-(piperidine-1-carbonyl)-24-propan-2-yl-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 153486937) has the molecular formula C73H116N12O14 and a molecular weight of 1385.80 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S,18S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,13,15,16,28,30-heptamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-3,12-bis(2-methylpropyl)-22-pentyl-34-(piperidine-1-carbonyl)-24-propan-2-yl-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,15S,18S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,13,15,16,28,30-heptamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-3,12-bis(2-methylpropyl)-22-pentyl-34-(piperidine-1-carbonyl)-24-propan-2-yl-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: 153486937
• Molecular Formula: C73H116N12O14
• Molecular Weight: 1385.80 g/mol
• Exact Mass: 1384.87
• IUPAC Name: (3S,6S,9S,12S,15S,18S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,13,15,16,28,30-heptamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-3,12-bis(2-methylpropyl)-22-pentyl-34-(piperidine-1-carbonyl)-24-propan-2-yl-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: CCCCCN1CC(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N[C@H](C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C1=O
• InChI: InChI=1S/C73H116N12O14/c1-19-20-28-37-85-43-60(88)77-62(50(10)86)71(97)79(14)49(9)67(93)81(16)55(38-45(2)3)64(90)76-54(44-99-73(11,12)13)68(94)83(18)58(41-52-33-26-22-27-34-52)70(96)82(17)56(39-46(4)5)63(89)75-53(69(95)84-35-29-23-30-36-84)42-59(87)74-48(8)66(92)80(15)57(40-51-31-24-21-25-32-51)65(91)78-61(47(6)7)72(85)98/h21-22,24-27,31-34,45-50,53-58,61-62,86H,19-20,23,28-30,35-44H2,1-18H3,(H,74,87)(H,75,89)(H,76,90)(H,77,88)(H,78,91)/t48-,49+,50-,53+,54+,55+,56+,57+,58+,61+,62+/m1/s1
• InChIKey: LQXWKCCNOGDEPJ-CSKBAGAMSA-N
• XLogP: 3.45
• TPSA: 317.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1385.80
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15S,18S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,13,15,16,28,30-heptamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-3,12-bis(2-methylpropyl)-22-pentyl-34-(piperidine-1-carbonyl)-24-propan-2-yl-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,15S,18S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,13,15,16,28,30-heptamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-3,12-bis(2-methylpropyl)-22-pentyl-34-(piperidine-1-carbonyl)-24-propan-2-yl-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 153486937) is (3S,6S,9S,12S,15S,18S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,13,15,16,28,30-heptamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-3,12-bis(2-methylpropyl)-22-pentyl-34-(piperidine-1-carbonyl)-24-propan-2-yl-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,15S,18S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,13,15,16,28,30-heptamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-3,12-bis(2-methylpropyl)-22-pentyl-34-(piperidine-1-carbonyl)-24-propan-2-yl-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,15S,18S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,13,15,16,28,30-heptamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-3,12-bis(2-methylpropyl)-22-pentyl-34-(piperidine-1-carbonyl)-24-propan-2-yl-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 CCCCCN1CC(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N[C@H](C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C1=O.

What is the InChIKey of (3S,6S,9S,12S,15S,18S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,13,15,16,28,30-heptamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-3,12-bis(2-methylpropyl)-22-pentyl-34-(piperidine-1-carbonyl)-24-propan-2-yl-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 LQXWKCCNOGDEPJ-CSKBAGAMSA-N. The full InChI is InChI=1S/C73H116N12O14/c1-19-20-28-37-85-43-60(88)77-62(50(10)86)71(97)79(14)49(9)67(93)81(16)55(38-45(2)3)64(90)76-54(44-99-73(11,12)13)68(94)83(18)58(41-52-33-26-22-27-34-52)70(96)82(17)56(39-46(4)5)63(89)75-53(69(95)84-35-29-23-30-36-84)42-59(87)74-48(8)66(92)80(15)57(40-51-31-24-21-25-32-51)65(91)78-61(47(6)7)72(85)98/h21-22,24-27,31-34,45-50,53-58,61-62,86H,19-20,23,28-30,35-44H2,1-18H3,(H,74,87)(H,75,89)(H,76,90)(H,77,88)(H,78,91)/t48-,49+,50-,53+,54+,55+,56+,57+,58+,61+,62+/m1/s1.

What are the key properties of (3S,6S,9S,12S,15S,18S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,13,15,16,28,30-heptamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-3,12-bis(2-methylpropyl)-22-pentyl-34-(piperidine-1-carbonyl)-24-propan-2-yl-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,15S,18S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,13,15,16,28,30-heptamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-3,12-bis(2-methylpropyl)-22-pentyl-34-(piperidine-1-carbonyl)-24-propan-2-yl-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 1385.80 g/mol, XLogP of 3.45, 17 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,15S,18S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,13,15,16,28,30-heptamethyl-9-[(2-methylpropan-2-yl)oxymethyl]-3,12-bis(2-methylpropyl)-22-pentyl-34-(piperidine-1-carbonyl)-24-propan-2-yl-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 153486937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).