(3S,9S,18S,21S,25S,28S,34S)-18,28-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(2-cyclohexylacetyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)-25-[4-(oxetan-3-yl)piperazine-1-carbonyl]spiro[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

C73H111ClF3N13O14 — CID 171467328

About (3S,9S,18S,21S,25S,28S,34S)-18,28-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(2-cyclohexylacetyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)-25-[4-(oxetan-3-yl)piperazine-1-carbonyl]spiro[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)-18,28-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(2-cyclohexylacetyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)-25-[4-(oxetan-3-yl)piperazine-1-carbonyl]spiro[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 171467328) has the molecular formula C73H111ClF3N13O14 and a molecular weight of 1487.21 g/mol. Its IUPAC name is (3S,9S,18S,21S,25S,28S,34S)-18,28-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(2-cyclohexylacetyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)-25-[4-(oxetan-3-yl)piperazine-1-carbonyl]spiro[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)-18,28-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(2-cyclohexylacetyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)-25-[4-(oxetan-3-yl)piperazine-1-carbonyl]spiro[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: 171467328
• Molecular Formula: C73H111ClF3N13O14
• Molecular Weight: 1487.21 g/mol
• Exact Mass: 1485.80
• IUPAC Name: (3S,9S,18S,21S,25S,28S,34S)-18,28-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(2-cyclohexylacetyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)-25-[4-(oxetan-3-yl)piperazine-1-carbonyl]spiro[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@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCN(C3COC3)CC2)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](C(=O)CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C73H111ClF3N13O14/c1-13-45(5)61-69(101)84(9)40-59(94)82(7)41-60(95)86(11)63(56(91)37-47-21-16-15-17-22-47)70(102)83(8)39-57(92)78-52(27-25-48-24-26-50(51(74)36-48)73(75,76)77)68(100)90-30-20-23-54(90)65(97)81-72(28-18-19-29-72)71(103)87(12)62(46(6)14-2)66(98)79-53(38-58(93)85(10)55(35-44(3)4)64(96)80-61)67(99)89-33-31-88(32-34-89)49-42-104-43-49/h24,26,36,44-47,49,52-55,61-63H,13-23,25,27-35,37-43H2,1-12H3,(H,78,92)(H,79,98)(H,80,96)(H,81,97)/t45-,46-,52-,53-,54-,55-,61-,62-,63-/m0/s1
• InChIKey: WCINVSLQUBFZHD-QTOQAPASSA-N
• XLogP: 3.65
• TPSA: 308.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1487.21
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,9S,18S,21S,25S,28S,34S)-18,28-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(2-cyclohexylacetyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)-25-[4-(oxetan-3-yl)piperazine-1-carbonyl]spiro[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)-18,28-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(2-cyclohexylacetyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)-25-[4-(oxetan-3-yl)piperazine-1-carbonyl]spiro[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 171467328) is (3S,9S,18S,21S,25S,28S,34S)-18,28-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(2-cyclohexylacetyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)-25-[4-(oxetan-3-yl)piperazine-1-carbonyl]spiro[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)-18,28-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(2-cyclohexylacetyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)-25-[4-(oxetan-3-yl)piperazine-1-carbonyl]spiro[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)-18,28-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(2-cyclohexylacetyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)-25-[4-(oxetan-3-yl)piperazine-1-carbonyl]spiro[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@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCN(C3COC3)CC2)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](C(=O)CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O.

What is the InChIKey of (3S,9S,18S,21S,25S,28S,34S)-18,28-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(2-cyclohexylacetyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)-25-[4-(oxetan-3-yl)piperazine-1-carbonyl]spiro[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 WCINVSLQUBFZHD-QTOQAPASSA-N. The full InChI is InChI=1S/C73H111ClF3N13O14/c1-13-45(5)61-69(101)84(9)40-59(94)82(7)41-60(95)86(11)63(56(91)37-47-21-16-15-17-22-47)70(102)83(8)39-57(92)78-52(27-25-48-24-26-50(51(74)36-48)73(75,76)77)68(100)90-30-20-23-54(90)65(97)81-72(28-18-19-29-72)71(103)87(12)62(46(6)14-2)66(98)79-53(38-58(93)85(10)55(35-44(3)4)64(96)80-61)67(99)89-33-31-88(32-34-89)49-42-104-43-49/h24,26,36,44-47,49,52-55,61-63H,13-23,25,27-35,37-43H2,1-12H3,(H,78,92)(H,79,98)(H,80,96)(H,81,97)/t45-,46-,52-,53-,54-,55-,61-,62-,63-/m0/s1.

What are the key properties of (3S,9S,18S,21S,25S,28S,34S)-18,28-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(2-cyclohexylacetyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)-25-[4-(oxetan-3-yl)piperazine-1-carbonyl]spiro[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)-18,28-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(2-cyclohexylacetyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)-25-[4-(oxetan-3-yl)piperazine-1-carbonyl]spiro[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 1487.21 g/mol, XLogP of 3.65, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,18S,21S,25S,28S,34S)-18,28-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(2-cyclohexylacetyl)-7,10,13,16,22,29-hexamethyl-21-(2-methylpropyl)-25-[4-(oxetan-3-yl)piperazine-1-carbonyl]spiro[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 171467328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).