(3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclohexyl-7,17,18,24,27,31-hexamethyl-9-[(4-methylcyclohexyl)methyl]-23-(2-methylpropyl)spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone

C69H111ClF3N11O11 — CID 176838997

About (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclohexyl-7,17,18,24,27,31-hexamethyl-9-[(4-methylcyclohexyl)methyl]-23-(2-methylpropyl)spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone

(3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclohexyl-7,17,18,24,27,31-hexamethyl-9-[(4-methylcyclohexyl)methyl]-23-(2-methylpropyl)spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone (PubChem CID 176838997) has the molecular formula C69H111ClF3N11O11 and a molecular weight of 1363.16 g/mol. Its IUPAC name is (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclohexyl-7,17,18,24,27,31-hexamethyl-9-[(4-methylcyclohexyl)methyl]-23-(2-methylpropyl)spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone.

Molecular Properties

• Compound Name: (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclohexyl-7,17,18,24,27,31-hexamethyl-9-[(4-methylcyclohexyl)methyl]-23-(2-methylpropyl)spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone
• PubChem CID: 176838997
• Molecular Formula: C69H111ClF3N11O11
• Molecular Weight: 1363.16 g/mol
• Exact Mass: 1361.81
• IUPAC Name: (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclohexyl-7,17,18,24,27,31-hexamethyl-9-[(4-methylcyclohexyl)methyl]-23-(2-methylpropyl)spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C)NC(=O)[C@H](C2CCCCC2)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](CC2CCC(C)CC2)NC(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O
• InChI: InChI=1S/C69H111ClF3N11O11/c1-12-42(5)57-66(94)80(9)44(7)63(91)84-34-30-53(84)59(87)76-51(38-46-24-22-41(4)23-25-46)64(92)79(8)39-55(85)75-50(29-27-45-26-28-48(49(70)37-45)69(71,72)73)65(93)83-33-18-21-52(83)61(89)78-68(31-16-17-32-68)67(95)82(11)58(47-19-14-13-15-20-47)62(90)74-43(6)36-56(86)81(10)54(35-40(2)3)60(88)77-57/h40-54,57-58H,12-39H2,1-11H3,(H,74,90)(H,75,85)(H,76,87)(H,77,88)(H,78,89)/t41?,42-,43+,44-,45?,46?,48?,49?,50-,51-,52-,53-,54-,57-,58-/m0/s1
• InChIKey: GRJUBTHYBYFCDL-XZGMMZFASA-N
• XLogP: 6.58
• TPSA: 267.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1363.16
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclohexyl-7,17,18,24,27,31-hexamethyl-9-[(4-methylcyclohexyl)methyl]-23-(2-methylpropyl)spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone?

The IUPAC name of (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclohexyl-7,17,18,24,27,31-hexamethyl-9-[(4-methylcyclohexyl)methyl]-23-(2-methylpropyl)spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone (CID 176838997) is (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclohexyl-7,17,18,24,27,31-hexamethyl-9-[(4-methylcyclohexyl)methyl]-23-(2-methylpropyl)spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone.

What is the SMILES notation for (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclohexyl-7,17,18,24,27,31-hexamethyl-9-[(4-methylcyclohexyl)methyl]-23-(2-methylpropyl)spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone?

The canonical SMILES for (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclohexyl-7,17,18,24,27,31-hexamethyl-9-[(4-methylcyclohexyl)methyl]-23-(2-methylpropyl)spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C)NC(=O)[C@H](C2CCCCC2)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](CC2CCC(C)CC2)NC(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O.

What is the InChIKey of (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclohexyl-7,17,18,24,27,31-hexamethyl-9-[(4-methylcyclohexyl)methyl]-23-(2-methylpropyl)spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone?

The InChIKey is GRJUBTHYBYFCDL-XZGMMZFASA-N. The full InChI is InChI=1S/C69H111ClF3N11O11/c1-12-42(5)57-66(94)80(9)44(7)63(91)84-34-30-53(84)59(87)76-51(38-46-24-22-41(4)23-25-46)64(92)79(8)39-55(85)75-50(29-27-45-26-28-48(49(70)37-45)69(71,72)73)65(93)83-33-18-21-52(83)61(89)78-68(31-16-17-32-68)67(95)82(11)58(47-19-14-13-15-20-47)62(90)74-43(6)36-56(86)81(10)54(35-40(2)3)60(88)77-57/h40-54,57-58H,12-39H2,1-11H3,(H,74,90)(H,75,85)(H,76,87)(H,77,88)(H,78,89)/t41?,42-,43+,44-,45?,46?,48?,49?,50-,51-,52-,53-,54-,57-,58-/m0/s1.

What are the key properties of (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclohexyl-7,17,18,24,27,31-hexamethyl-9-[(4-methylcyclohexyl)methyl]-23-(2-methylpropyl)spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone?

(3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclohexyl-7,17,18,24,27,31-hexamethyl-9-[(4-methylcyclohexyl)methyl]-23-(2-methylpropyl)spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone has a molecular weight of 1363.16 g/mol, XLogP of 6.58, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-30-cyclohexyl-7,17,18,24,27,31-hexamethyl-9-[(4-methylcyclohexyl)methyl]-23-(2-methylpropyl)spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone is sourced from PubChem (CID 176838997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).