(3S,9S,18S,21S,25S,28S,34S)-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-18-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone

C73H116ClF3N12O13 — CID 176840278

About (3S,9S,18S,21S,25S,28S,34S)-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-18-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone

(3S,9S,18S,21S,25S,28S,34S)-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-18-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone (PubChem CID 176840278) has the molecular formula C73H116ClF3N12O13 and a molecular weight of 1462.25 g/mol. Its IUPAC name is (3S,9S,18S,21S,25S,28S,34S)-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-18-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone.

Molecular Properties

• Compound Name: (3S,9S,18S,21S,25S,28S,34S)-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-18-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone
• PubChem CID: 176840278
• Molecular Formula: C73H116ClF3N12O13
• Molecular Weight: 1462.25 g/mol
• Exact Mass: 1460.84
• IUPAC Name: (3S,9S,18S,21S,25S,28S,34S)-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-18-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone
• SMILES: CC(C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)[C@@H](CC2CCCCC2)C(=O)N(C)CC(=O)N[C@@H](CCC2CCC(C(F)(F)F)C(Cl)C2)C(=O)N2CCC[C@H]2C(=O)NC2(CCCC2)C(=O)N(C)[C@@H](C2CCCCC2)C(=O)N(C)[C@H](C(=O)N2C3CCC2COC3)CC(=O)N1C
• InChI: InChI=1S/C73H116ClF3N12O13/c1-44(2)35-55-64(94)79-62(45(3)4)69(99)83(7)40-60(92)81(5)41-61(93)85(9)56(37-46-21-14-12-15-22-46)67(97)82(6)39-58(90)78-53(31-27-47-26-30-51(52(74)36-47)73(75,76)77)66(96)88-34-20-25-54(88)65(95)80-72(32-18-19-33-72)71(101)87(11)63(48-23-16-13-17-24-48)70(100)86(10)57(38-59(91)84(55)8)68(98)89-49-28-29-50(89)43-102-42-49/h44-57,62-63H,12-43H2,1-11H3,(H,78,90)(H,79,94)(H,80,95)/t47?,49?,50?,51?,52?,53-,54-,55-,56-,57-,62-,63-/m0/s1
• InChIKey: CDKJIOIUHQOUKZ-FVVVJUQVSA-N
• XLogP: 5.47
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1462.25
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,9S,18S,21S,25S,28S,34S)-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-18-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone?

The IUPAC name of (3S,9S,18S,21S,25S,28S,34S)-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-18-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone (CID 176840278) is (3S,9S,18S,21S,25S,28S,34S)-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-18-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone.

What is the SMILES notation for (3S,9S,18S,21S,25S,28S,34S)-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-18-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone?

The canonical SMILES for (3S,9S,18S,21S,25S,28S,34S)-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-18-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone is CC(C)C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)[C@@H](CC2CCCCC2)C(=O)N(C)CC(=O)N[C@@H](CCC2CCC(C(F)(F)F)C(Cl)C2)C(=O)N2CCC[C@H]2C(=O)NC2(CCCC2)C(=O)N(C)[C@@H](C2CCCCC2)C(=O)N(C)[C@H](C(=O)N2C3CCC2COC3)CC(=O)N1C.

What is the InChIKey of (3S,9S,18S,21S,25S,28S,34S)-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-18-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone?

The InChIKey is CDKJIOIUHQOUKZ-FVVVJUQVSA-N. The full InChI is InChI=1S/C73H116ClF3N12O13/c1-44(2)35-55-64(94)79-62(45(3)4)69(99)83(7)40-60(92)81(5)41-61(93)85(9)56(37-46-21-14-12-15-22-46)67(97)82(6)39-58(90)78-53(31-27-47-26-30-51(52(74)36-47)73(75,76)77)66(96)88-34-20-25-54(88)65(95)80-72(32-18-19-33-72)71(101)87(11)63(48-23-16-13-17-24-48)70(100)86(10)57(38-59(91)84(55)8)68(98)89-49-28-29-50(89)43-102-42-49/h44-57,62-63H,12-43H2,1-11H3,(H,78,90)(H,79,94)(H,80,95)/t47?,49?,50?,51?,52?,53-,54-,55-,56-,57-,62-,63-/m0/s1.

What are the key properties of (3S,9S,18S,21S,25S,28S,34S)-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-18-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone?

(3S,9S,18S,21S,25S,28S,34S)-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-18-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone has a molecular weight of 1462.25 g/mol, XLogP of 5.47, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,18S,21S,25S,28S,34S)-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-18-propan-2-ylspiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone is sourced from PubChem (CID 176840278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).