(3S,9S,12S,15S,18S,24R,27S,30S,33S)-3,18-dibenzyl-9-[(1R)-1-hydroxyethyl]-1,4,7,13,19,28-hexamethyl-30-[(2-methylpropan-2-yl)oxymethyl]-12,27,33-tris(2-methylpropyl)-24-(piperidine-1-carbonyl)-22-propyl-15-(2,2,3,3-tetrafluoropropoxymethyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C74H114F4N12O15 — CID 153486996

About (3S,9S,12S,15S,18S,24R,27S,30S,33S)-3,18-dibenzyl-9-[(1R)-1-hydroxyethyl]-1,4,7,13,19,28-hexamethyl-30-[(2-methylpropan-2-yl)oxymethyl]-12,27,33-tris(2-methylpropyl)-24-(piperidine-1-carbonyl)-22-propyl-15-(2,2,3,3-tetrafluoropropoxymethyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

(3S,9S,12S,15S,18S,24R,27S,30S,33S)-3,18-dibenzyl-9-[(1R)-1-hydroxyethyl]-1,4,7,13,19,28-hexamethyl-30-[(2-methylpropan-2-yl)oxymethyl]-12,27,33-tris(2-methylpropyl)-24-(piperidine-1-carbonyl)-22-propyl-15-(2,2,3,3-tetrafluoropropoxymethyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 153486996) has the molecular formula C74H114F4N12O15 and a molecular weight of 1487.79 g/mol. Its IUPAC name is (3S,9S,12S,15S,18S,24R,27S,30S,33S)-3,18-dibenzyl-9-[(1R)-1-hydroxyethyl]-1,4,7,13,19,28-hexamethyl-30-[(2-methylpropan-2-yl)oxymethyl]-12,27,33-tris(2-methylpropyl)-24-(piperidine-1-carbonyl)-22-propyl-15-(2,2,3,3-tetrafluoropropoxymethyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

• Compound Name: (3S,9S,12S,15S,18S,24R,27S,30S,33S)-3,18-dibenzyl-9-[(1R)-1-hydroxyethyl]-1,4,7,13,19,28-hexamethyl-30-[(2-methylpropan-2-yl)oxymethyl]-12,27,33-tris(2-methylpropyl)-24-(piperidine-1-carbonyl)-22-propyl-15-(2,2,3,3-tetrafluoropropoxymethyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• PubChem CID: 153486996
• Molecular Formula: C74H114F4N12O15
• Molecular Weight: 1487.79 g/mol
• Exact Mass: 1486.85
• IUPAC Name: (3S,9S,12S,15S,18S,24R,27S,30S,33S)-3,18-dibenzyl-9-[(1R)-1-hydroxyethyl]-1,4,7,13,19,28-hexamethyl-30-[(2-methylpropan-2-yl)oxymethyl]-12,27,33-tris(2-methylpropyl)-24-(piperidine-1-carbonyl)-22-propyl-15-(2,2,3,3-tetrafluoropropoxymethyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• SMILES: CCCN1CC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](COCC(F)(F)C(F)F)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N2CCCCC2)C1=O
• InChI: InChI=1S/C74H114F4N12O15/c1-18-32-90-41-59(93)84(13)56(38-49-28-22-19-23-29-49)63(95)79-51(42-104-44-74(77,78)72(75)76)66(98)86(15)54(36-46(4)5)64(96)81-60(48(8)91)69(101)83(12)40-58(92)85(14)57(39-50-30-24-20-25-31-50)68(100)88(17)53(35-45(2)3)62(94)80-52(43-105-73(9,10)11)67(99)87(16)55(37-47(6)7)65(97)82-61(71(90)103)70(102)89-33-26-21-27-34-89/h19-20,22-25,28-31,45-48,51-57,60-61,72,91H,18,21,26-27,32-44H2,1-17H3,(H,79,95)(H,80,94)(H,81,96)(H,82,97)/t48-,51+,52+,53+,54+,55+,56+,57+,60+,61-/m1/s1
• InChIKey: PIZFLOORLPRBHU-BADNWJMGSA-N
• XLogP: 3.52
• TPSA: 317.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1487.79
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,15S,18S,24R,27S,30S,33S)-3,18-dibenzyl-9-[(1R)-1-hydroxyethyl]-1,4,7,13,19,28-hexamethyl-30-[(2-methylpropan-2-yl)oxymethyl]-12,27,33-tris(2-methylpropyl)-24-(piperidine-1-carbonyl)-22-propyl-15-(2,2,3,3-tetrafluoropropoxymethyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The IUPAC name of (3S,9S,12S,15S,18S,24R,27S,30S,33S)-3,18-dibenzyl-9-[(1R)-1-hydroxyethyl]-1,4,7,13,19,28-hexamethyl-30-[(2-methylpropan-2-yl)oxymethyl]-12,27,33-tris(2-methylpropyl)-24-(piperidine-1-carbonyl)-22-propyl-15-(2,2,3,3-tetrafluoropropoxymethyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 153486996) is (3S,9S,12S,15S,18S,24R,27S,30S,33S)-3,18-dibenzyl-9-[(1R)-1-hydroxyethyl]-1,4,7,13,19,28-hexamethyl-30-[(2-methylpropan-2-yl)oxymethyl]-12,27,33-tris(2-methylpropyl)-24-(piperidine-1-carbonyl)-22-propyl-15-(2,2,3,3-tetrafluoropropoxymethyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

What is the SMILES notation for (3S,9S,12S,15S,18S,24R,27S,30S,33S)-3,18-dibenzyl-9-[(1R)-1-hydroxyethyl]-1,4,7,13,19,28-hexamethyl-30-[(2-methylpropan-2-yl)oxymethyl]-12,27,33-tris(2-methylpropyl)-24-(piperidine-1-carbonyl)-22-propyl-15-(2,2,3,3-tetrafluoropropoxymethyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The canonical SMILES for (3S,9S,12S,15S,18S,24R,27S,30S,33S)-3,18-dibenzyl-9-[(1R)-1-hydroxyethyl]-1,4,7,13,19,28-hexamethyl-30-[(2-methylpropan-2-yl)oxymethyl]-12,27,33-tris(2-methylpropyl)-24-(piperidine-1-carbonyl)-22-propyl-15-(2,2,3,3-tetrafluoropropoxymethyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is CCCN1CC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](COCC(F)(F)C(F)F)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N2CCCCC2)C1=O.

What is the InChIKey of (3S,9S,12S,15S,18S,24R,27S,30S,33S)-3,18-dibenzyl-9-[(1R)-1-hydroxyethyl]-1,4,7,13,19,28-hexamethyl-30-[(2-methylpropan-2-yl)oxymethyl]-12,27,33-tris(2-methylpropyl)-24-(piperidine-1-carbonyl)-22-propyl-15-(2,2,3,3-tetrafluoropropoxymethyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The InChIKey is PIZFLOORLPRBHU-BADNWJMGSA-N. The full InChI is InChI=1S/C74H114F4N12O15/c1-18-32-90-41-59(93)84(13)56(38-49-28-22-19-23-29-49)63(95)79-51(42-104-44-74(77,78)72(75)76)66(98)86(15)54(36-46(4)5)64(96)81-60(48(8)91)69(101)83(12)40-58(92)85(14)57(39-50-30-24-20-25-31-50)68(100)88(17)53(35-45(2)3)62(94)80-52(43-105-73(9,10)11)67(99)87(16)55(37-47(6)7)65(97)82-61(71(90)103)70(102)89-33-26-21-27-34-89/h19-20,22-25,28-31,45-48,51-57,60-61,72,91H,18,21,26-27,32-44H2,1-17H3,(H,79,95)(H,80,94)(H,81,96)(H,82,97)/t48-,51+,52+,53+,54+,55+,56+,57+,60+,61-/m1/s1.

What are the key properties of (3S,9S,12S,15S,18S,24R,27S,30S,33S)-3,18-dibenzyl-9-[(1R)-1-hydroxyethyl]-1,4,7,13,19,28-hexamethyl-30-[(2-methylpropan-2-yl)oxymethyl]-12,27,33-tris(2-methylpropyl)-24-(piperidine-1-carbonyl)-22-propyl-15-(2,2,3,3-tetrafluoropropoxymethyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

(3S,9S,12S,15S,18S,24R,27S,30S,33S)-3,18-dibenzyl-9-[(1R)-1-hydroxyethyl]-1,4,7,13,19,28-hexamethyl-30-[(2-methylpropan-2-yl)oxymethyl]-12,27,33-tris(2-methylpropyl)-24-(piperidine-1-carbonyl)-22-propyl-15-(2,2,3,3-tetrafluoropropoxymethyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone has a molecular weight of 1487.79 g/mol, XLogP of 3.52, 21 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12S,15S,18S,24R,27S,30S,33S)-3,18-dibenzyl-9-[(1R)-1-hydroxyethyl]-1,4,7,13,19,28-hexamethyl-30-[(2-methylpropan-2-yl)oxymethyl]-12,27,33-tris(2-methylpropyl)-24-(piperidine-1-carbonyl)-22-propyl-15-(2,2,3,3-tetrafluoropropoxymethyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 153486996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).