(3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-25-ethyl-9-[(2-hydroxy-2-methylpropoxy)methyl]-1,4,6,6,10,16,19,22,31-nonamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C72H119F3N12O15 — CID 171917887

About (3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-25-ethyl-9-[(2-hydroxy-2-methylpropoxy)methyl]-1,4,6,6,10,16,19,22,31-nonamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-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,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-25-ethyl-9-[(2-hydroxy-2-methylpropoxy)methyl]-1,4,6,6,10,16,19,22,31-nonamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-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 171917887) has the molecular formula C72H119F3N12O15 and a molecular weight of 1449.81 g/mol. Its IUPAC name is (3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-25-ethyl-9-[(2-hydroxy-2-methylpropoxy)methyl]-1,4,6,6,10,16,19,22,31-nonamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-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,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-25-ethyl-9-[(2-hydroxy-2-methylpropoxy)methyl]-1,4,6,6,10,16,19,22,31-nonamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-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: 171917887
• Molecular Formula: C72H119F3N12O15
• Molecular Weight: 1449.81 g/mol
• Exact Mass: 1448.89
• IUPAC Name: (3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-25-ethyl-9-[(2-hydroxy-2-methylpropoxy)methyl]-1,4,6,6,10,16,19,22,31-nonamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-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)CC(C(=O)N2CCCCC2)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)C(C)(C)NC(=O)[C@H](COCC(C)(C)O)N(C)C(=O)[C@H](CCc2ccc(C(F)(F)F)cc2)NC(=O)CN(C)C(=O)[C@H](COCCC(C)C)N(C)C(=O)CN(C)C(=O)CN(CC)C1=O
• InChI: InChI=1S/C72H119F3N12O15/c1-21-48(9)61-68(98)86(22-2)41-59(90)79(14)40-60(91)82(17)56(43-101-35-32-45(3)4)65(95)80(15)39-57(88)76-51(31-28-49-26-29-50(30-27-49)72(73,74)75)64(94)84(19)55(42-102-44-70(10,11)100)63(93)78-71(12,13)69(99)85(20)53(37-47(7)8)66(96)83(18)54(67(97)87-33-24-23-25-34-87)38-58(89)81(16)52(36-46(5)6)62(92)77-61/h26-27,29-30,45-48,51-56,61,100H,21-25,28,31-44H2,1-20H3,(H,76,88)(H,77,92)(H,78,93)/t48-,51-,52-,53-,54?,55-,56-,61-/m0/s1
• InChIKey: DTBWBDXRQWSVMQ-MPTOMZCTSA-N
• XLogP: 3.81
• TPSA: 308.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1449.81
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-25-ethyl-9-[(2-hydroxy-2-methylpropoxy)methyl]-1,4,6,6,10,16,19,22,31-nonamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-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,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-25-ethyl-9-[(2-hydroxy-2-methylpropoxy)methyl]-1,4,6,6,10,16,19,22,31-nonamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-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 171917887) is (3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-25-ethyl-9-[(2-hydroxy-2-methylpropoxy)methyl]-1,4,6,6,10,16,19,22,31-nonamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-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,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-25-ethyl-9-[(2-hydroxy-2-methylpropoxy)methyl]-1,4,6,6,10,16,19,22,31-nonamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-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,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-25-ethyl-9-[(2-hydroxy-2-methylpropoxy)methyl]-1,4,6,6,10,16,19,22,31-nonamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-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)CC(C(=O)N2CCCCC2)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)C(C)(C)NC(=O)[C@H](COCC(C)(C)O)N(C)C(=O)[C@H](CCc2ccc(C(F)(F)F)cc2)NC(=O)CN(C)C(=O)[C@H](COCCC(C)C)N(C)C(=O)CN(C)C(=O)CN(CC)C1=O.

What is the InChIKey of (3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-25-ethyl-9-[(2-hydroxy-2-methylpropoxy)methyl]-1,4,6,6,10,16,19,22,31-nonamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-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 DTBWBDXRQWSVMQ-MPTOMZCTSA-N. The full InChI is InChI=1S/C72H119F3N12O15/c1-21-48(9)61-68(98)86(22-2)41-59(90)79(14)40-60(91)82(17)56(43-101-35-32-45(3)4)65(95)80(15)39-57(88)76-51(31-28-49-26-29-50(30-27-49)72(73,74)75)64(94)84(19)55(42-102-44-70(10,11)100)63(93)78-71(12,13)69(99)85(20)53(37-47(7)8)66(96)83(18)54(67(97)87-33-24-23-25-34-87)38-58(89)81(16)52(36-46(5)6)62(92)77-61/h26-27,29-30,45-48,51-56,61,100H,21-25,28,31-44H2,1-20H3,(H,76,88)(H,77,92)(H,78,93)/t48-,51-,52-,53-,54?,55-,56-,61-/m0/s1.

What are the key properties of (3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-25-ethyl-9-[(2-hydroxy-2-methylpropoxy)methyl]-1,4,6,6,10,16,19,22,31-nonamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-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,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-25-ethyl-9-[(2-hydroxy-2-methylpropoxy)methyl]-1,4,6,6,10,16,19,22,31-nonamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-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 1449.81 g/mol, XLogP of 3.81, 20 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-25-ethyl-9-[(2-hydroxy-2-methylpropoxy)methyl]-1,4,6,6,10,16,19,22,31-nonamethyl-18-(3-methylbutoxymethyl)-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)phenyl]ethyl]-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 171917887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).