(3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclopentylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(morpholine-4-carbonyl)-28-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

C68H110ClF3N12O13 — CID 176839391

About (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclopentylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(morpholine-4-carbonyl)-28-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)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclopentylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(morpholine-4-carbonyl)-28-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 176839391) has the molecular formula C68H110ClF3N12O13 and a molecular weight of 1396.15 g/mol. Its IUPAC name is (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclopentylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(morpholine-4-carbonyl)-28-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)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclopentylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(morpholine-4-carbonyl)-28-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: 176839391
• Molecular Formula: C68H110ClF3N12O13
• Molecular Weight: 1396.15 g/mol
• Exact Mass: 1394.80
• IUPAC Name: (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclopentylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(morpholine-4-carbonyl)-28-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@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCOCC2)N(C)C(=O)[C@H](C(C)C)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](CC2CCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C68H110ClF3N12O13/c1-14-43(6)57-64(94)78(9)39-55(87)76(7)40-56(88)80(11)51(36-44-20-15-16-21-44)62(92)77(8)38-53(85)73-48(26-24-45-23-25-46(47(69)35-45)68(70,71)72)61(91)84-29-19-22-49(84)60(90)75-67(27-17-18-28-67)66(96)82(13)58(42(4)5)65(95)81(12)52(63(93)83-30-32-97-33-31-83)37-54(86)79(10)50(34-41(2)3)59(89)74-57/h41-52,57-58H,14-40H2,1-13H3,(H,73,85)(H,74,89)(H,75,90)/t43-,45?,46?,47?,48-,49-,50-,51-,52-,57-,58-/m0/s1
• InChIKey: ZTKFDGVMVMHADY-MKHZNZGHSA-N
• XLogP: 4.02
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1396.15
LogP ≤ 5	4.02
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)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclopentylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(morpholine-4-carbonyl)-28-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)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclopentylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(morpholine-4-carbonyl)-28-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 176839391) is (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclopentylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(morpholine-4-carbonyl)-28-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)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclopentylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(morpholine-4-carbonyl)-28-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)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclopentylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(morpholine-4-carbonyl)-28-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@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCOCC2)N(C)C(=O)[C@H](C(C)C)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](CC2CCCC2)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-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclopentylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(morpholine-4-carbonyl)-28-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 ZTKFDGVMVMHADY-MKHZNZGHSA-N. The full InChI is InChI=1S/C68H110ClF3N12O13/c1-14-43(6)57-64(94)78(9)39-55(87)76(7)40-56(88)80(11)51(36-44-20-15-16-21-44)62(92)77(8)38-53(85)73-48(26-24-45-23-25-46(47(69)35-45)68(70,71)72)61(91)84-29-19-22-49(84)60(90)75-67(27-17-18-28-67)66(96)82(13)58(42(4)5)65(95)81(12)52(63(93)83-30-32-97-33-31-83)37-54(86)79(10)50(34-41(2)3)59(89)74-57/h41-52,57-58H,14-40H2,1-13H3,(H,73,85)(H,74,89)(H,75,90)/t43-,45?,46?,47?,48-,49-,50-,51-,52-,57-,58-/m0/s1.

What are the key properties of (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclopentylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(morpholine-4-carbonyl)-28-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)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclopentylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(morpholine-4-carbonyl)-28-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 1396.15 g/mol, XLogP of 4.02, 11 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)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclopentylmethyl)-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(morpholine-4-carbonyl)-28-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 176839391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).