(10R,16S,28S,32S)-25-[(2S)-butan-2-yl]-10-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-35-cyclohexyl-16-(cyclohexylmethyl)-8-[(E)-4-methoxybut-2-enyl]-14,17,20,23,29,33,36-heptamethyl-28-(2-methylpropyl)-32-(piperidine-1-carbonyl)-6,8,11,14,17,20,23,26,29,33,36-undecazaspiro[4.31]hexatriacontane-7,9,12,15,18,21,24,27,30,34-decone

C73H114ClF3N12O12 — CID 174074323

About (10R,16S,28S,32S)-25-[(2S)-butan-2-yl]-10-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-35-cyclohexyl-16-(cyclohexylmethyl)-8-[(E)-4-methoxybut-2-enyl]-14,17,20,23,29,33,36-heptamethyl-28-(2-methylpropyl)-32-(piperidine-1-carbonyl)-6,8,11,14,17,20,23,26,29,33,36-undecazaspiro[4.31]hexatriacontane-7,9,12,15,18,21,24,27,30,34-decone

(10R,16S,28S,32S)-25-[(2S)-butan-2-yl]-10-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-35-cyclohexyl-16-(cyclohexylmethyl)-8-[(E)-4-methoxybut-2-enyl]-14,17,20,23,29,33,36-heptamethyl-28-(2-methylpropyl)-32-(piperidine-1-carbonyl)-6,8,11,14,17,20,23,26,29,33,36-undecazaspiro[4.31]hexatriacontane-7,9,12,15,18,21,24,27,30,34-decone (PubChem CID 174074323) has the molecular formula C73H114ClF3N12O12 and a molecular weight of 1444.23 g/mol. Its IUPAC name is (10R,16S,28S,32S)-25-[(2S)-butan-2-yl]-10-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-35-cyclohexyl-16-(cyclohexylmethyl)-8-[(E)-4-methoxybut-2-enyl]-14,17,20,23,29,33,36-heptamethyl-28-(2-methylpropyl)-32-(piperidine-1-carbonyl)-6,8,11,14,17,20,23,26,29,33,36-undecazaspiro[4.31]hexatriacontane-7,9,12,15,18,21,24,27,30,34-decone.

Molecular Properties

• Compound Name: (10R,16S,28S,32S)-25-[(2S)-butan-2-yl]-10-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-35-cyclohexyl-16-(cyclohexylmethyl)-8-[(E)-4-methoxybut-2-enyl]-14,17,20,23,29,33,36-heptamethyl-28-(2-methylpropyl)-32-(piperidine-1-carbonyl)-6,8,11,14,17,20,23,26,29,33,36-undecazaspiro[4.31]hexatriacontane-7,9,12,15,18,21,24,27,30,34-decone
• PubChem CID: 174074323
• Molecular Formula: C73H114ClF3N12O12
• Molecular Weight: 1444.23 g/mol
• Exact Mass: 1442.83
• IUPAC Name: (10R,16S,28S,32S)-25-[(2S)-butan-2-yl]-10-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-35-cyclohexyl-16-(cyclohexylmethyl)-8-[(E)-4-methoxybut-2-enyl]-14,17,20,23,29,33,36-heptamethyl-28-(2-methylpropyl)-32-(piperidine-1-carbonyl)-6,8,11,14,17,20,23,26,29,33,36-undecazaspiro[4.31]hexatriacontane-7,9,12,15,18,21,24,27,30,34-decone
• SMILES: CC[C@H](C)C1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)C(C2CCCCC2)N(C)C2(CCCC2)NC(=O)N(C/C=C/COC)C(=O)[C@@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C73H114ClF3N12O12/c1-13-49(4)63-69(98)83(7)46-61(92)81(5)47-62(93)85(9)57(43-50-27-17-14-18-28-50)67(96)82(6)45-59(90)78-55(34-32-51-31-33-53(54(74)42-51)73(75,76)77)66(95)89(39-25-26-40-101-12)71(100)80-72(35-21-22-36-72)87(11)64(52-29-19-15-20-30-52)70(99)86(10)58(68(97)88-37-23-16-24-38-88)44-60(91)84(8)56(41-48(2)3)65(94)79-63/h25-26,31,33,42,48-50,52,55-58,63-64H,13-24,27-30,32,34-41,43-47H2,1-12H3,(H,78,90)(H,79,94)(H,80,100)/b26-25+/t49-,55+,56-,57-,58-,63?,64?/m0/s1
• InChIKey: TXUNVVGNCUWFGE-XSFNLISTSA-N
• XLogP: 7.49
• TPSA: 262.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1444.23
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10R,16S,28S,32S)-25-[(2S)-butan-2-yl]-10-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-35-cyclohexyl-16-(cyclohexylmethyl)-8-[(E)-4-methoxybut-2-enyl]-14,17,20,23,29,33,36-heptamethyl-28-(2-methylpropyl)-32-(piperidine-1-carbonyl)-6,8,11,14,17,20,23,26,29,33,36-undecazaspiro[4.31]hexatriacontane-7,9,12,15,18,21,24,27,30,34-decone?

The IUPAC name of (10R,16S,28S,32S)-25-[(2S)-butan-2-yl]-10-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-35-cyclohexyl-16-(cyclohexylmethyl)-8-[(E)-4-methoxybut-2-enyl]-14,17,20,23,29,33,36-heptamethyl-28-(2-methylpropyl)-32-(piperidine-1-carbonyl)-6,8,11,14,17,20,23,26,29,33,36-undecazaspiro[4.31]hexatriacontane-7,9,12,15,18,21,24,27,30,34-decone (CID 174074323) is (10R,16S,28S,32S)-25-[(2S)-butan-2-yl]-10-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-35-cyclohexyl-16-(cyclohexylmethyl)-8-[(E)-4-methoxybut-2-enyl]-14,17,20,23,29,33,36-heptamethyl-28-(2-methylpropyl)-32-(piperidine-1-carbonyl)-6,8,11,14,17,20,23,26,29,33,36-undecazaspiro[4.31]hexatriacontane-7,9,12,15,18,21,24,27,30,34-decone.

What is the SMILES notation for (10R,16S,28S,32S)-25-[(2S)-butan-2-yl]-10-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-35-cyclohexyl-16-(cyclohexylmethyl)-8-[(E)-4-methoxybut-2-enyl]-14,17,20,23,29,33,36-heptamethyl-28-(2-methylpropyl)-32-(piperidine-1-carbonyl)-6,8,11,14,17,20,23,26,29,33,36-undecazaspiro[4.31]hexatriacontane-7,9,12,15,18,21,24,27,30,34-decone?

The canonical SMILES for (10R,16S,28S,32S)-25-[(2S)-butan-2-yl]-10-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-35-cyclohexyl-16-(cyclohexylmethyl)-8-[(E)-4-methoxybut-2-enyl]-14,17,20,23,29,33,36-heptamethyl-28-(2-methylpropyl)-32-(piperidine-1-carbonyl)-6,8,11,14,17,20,23,26,29,33,36-undecazaspiro[4.31]hexatriacontane-7,9,12,15,18,21,24,27,30,34-decone is CC[C@H](C)C1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)C(C2CCCCC2)N(C)C2(CCCC2)NC(=O)N(C/C=C/COC)C(=O)[C@@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O.

What is the InChIKey of (10R,16S,28S,32S)-25-[(2S)-butan-2-yl]-10-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-35-cyclohexyl-16-(cyclohexylmethyl)-8-[(E)-4-methoxybut-2-enyl]-14,17,20,23,29,33,36-heptamethyl-28-(2-methylpropyl)-32-(piperidine-1-carbonyl)-6,8,11,14,17,20,23,26,29,33,36-undecazaspiro[4.31]hexatriacontane-7,9,12,15,18,21,24,27,30,34-decone?

The InChIKey is TXUNVVGNCUWFGE-XSFNLISTSA-N. The full InChI is InChI=1S/C73H114ClF3N12O12/c1-13-49(4)63-69(98)83(7)46-61(92)81(5)47-62(93)85(9)57(43-50-27-17-14-18-28-50)67(96)82(6)45-59(90)78-55(34-32-51-31-33-53(54(74)42-51)73(75,76)77)66(95)89(39-25-26-40-101-12)71(100)80-72(35-21-22-36-72)87(11)64(52-29-19-15-20-30-52)70(99)86(10)58(68(97)88-37-23-16-24-38-88)44-60(91)84(8)56(41-48(2)3)65(94)79-63/h25-26,31,33,42,48-50,52,55-58,63-64H,13-24,27-30,32,34-41,43-47H2,1-12H3,(H,78,90)(H,79,94)(H,80,100)/b26-25+/t49-,55+,56-,57-,58-,63?,64?/m0/s1.

What are the key properties of (10R,16S,28S,32S)-25-[(2S)-butan-2-yl]-10-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-35-cyclohexyl-16-(cyclohexylmethyl)-8-[(E)-4-methoxybut-2-enyl]-14,17,20,23,29,33,36-heptamethyl-28-(2-methylpropyl)-32-(piperidine-1-carbonyl)-6,8,11,14,17,20,23,26,29,33,36-undecazaspiro[4.31]hexatriacontane-7,9,12,15,18,21,24,27,30,34-decone?

(10R,16S,28S,32S)-25-[(2S)-butan-2-yl]-10-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-35-cyclohexyl-16-(cyclohexylmethyl)-8-[(E)-4-methoxybut-2-enyl]-14,17,20,23,29,33,36-heptamethyl-28-(2-methylpropyl)-32-(piperidine-1-carbonyl)-6,8,11,14,17,20,23,26,29,33,36-undecazaspiro[4.31]hexatriacontane-7,9,12,15,18,21,24,27,30,34-decone has a molecular weight of 1444.23 g/mol, XLogP of 7.49, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,16S,28S,32S)-25-[(2S)-butan-2-yl]-10-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-35-cyclohexyl-16-(cyclohexylmethyl)-8-[(E)-4-methoxybut-2-enyl]-14,17,20,23,29,33,36-heptamethyl-28-(2-methylpropyl)-32-(piperidine-1-carbonyl)-6,8,11,14,17,20,23,26,29,33,36-undecazaspiro[4.31]hexatriacontane-7,9,12,15,18,21,24,27,30,34-decone is sourced from PubChem (CID 174074323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).