(3S,9S,12S,17S,20S,23S,27S,30S,36S)-27-(azetidine-1-carbonyl)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-30-cyclopentyl-38,38-difluoro-7,10,17,18,24,28,31-heptamethyl-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

C72H112ClF5N12O12 — CID 176840486

About (3S,9S,12S,17S,20S,23S,27S,30S,36S)-27-(azetidine-1-carbonyl)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-30-cyclopentyl-38,38-difluoro-7,10,17,18,24,28,31-heptamethyl-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,27S,30S,36S)-27-(azetidine-1-carbonyl)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-30-cyclopentyl-38,38-difluoro-7,10,17,18,24,28,31-heptamethyl-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 176840486) has the molecular formula C72H112ClF5N12O12 and a molecular weight of 1468.20 g/mol. Its IUPAC name is (3S,9S,12S,17S,20S,23S,27S,30S,36S)-27-(azetidine-1-carbonyl)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-30-cyclopentyl-38,38-difluoro-7,10,17,18,24,28,31-heptamethyl-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,27S,30S,36S)-27-(azetidine-1-carbonyl)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-30-cyclopentyl-38,38-difluoro-7,10,17,18,24,28,31-heptamethyl-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: 176840486
• Molecular Formula: C72H112ClF5N12O12
• Molecular Weight: 1468.20 g/mol
• Exact Mass: 1466.81
• IUPAC Name: (3S,9S,12S,17S,20S,23S,27S,30S,36S)-27-(azetidine-1-carbonyl)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-30-cyclopentyl-38,38-difluoro-7,10,17,18,24,28,31-heptamethyl-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(=O)N2CCC2)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CC(F)(F)CN2C(=O)[C@H](CCC2CCC(C(F)(F)F)C(Cl)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O
• InChI: InChI=1S/C72H112ClF5N12O12/c1-12-43(4)58-67(100)83(7)44(5)62(95)89-34-29-51(89)65(98)85(9)53(37-45-21-14-13-15-22-45)64(97)82(6)40-56(91)79-50(28-26-46-25-27-48(49(73)36-46)72(76,77)78)63(96)90-41-71(74,75)39-55(90)61(94)81-70(30-18-19-31-70)69(102)87(11)59(47-23-16-17-24-47)68(101)86(10)54(66(99)88-32-20-33-88)38-57(92)84(8)52(35-42(2)3)60(93)80-58/h42-55,58-59H,12-41H2,1-11H3,(H,79,91)(H,80,93)(H,81,94)/t43-,44-,46?,48?,49?,50-,51-,52-,53-,54-,55-,58-,59-/m0/s1
• InChIKey: WPLMXBDOEMREPU-ZFYXTCKYSA-N
• XLogP: 6.09
• TPSA: 270.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1468.20
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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,27S,30S,36S)-27-(azetidine-1-carbonyl)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-30-cyclopentyl-38,38-difluoro-7,10,17,18,24,28,31-heptamethyl-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,27S,30S,36S)-27-(azetidine-1-carbonyl)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-30-cyclopentyl-38,38-difluoro-7,10,17,18,24,28,31-heptamethyl-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 176840486) is (3S,9S,12S,17S,20S,23S,27S,30S,36S)-27-(azetidine-1-carbonyl)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-30-cyclopentyl-38,38-difluoro-7,10,17,18,24,28,31-heptamethyl-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,27S,30S,36S)-27-(azetidine-1-carbonyl)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-30-cyclopentyl-38,38-difluoro-7,10,17,18,24,28,31-heptamethyl-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,27S,30S,36S)-27-(azetidine-1-carbonyl)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-30-cyclopentyl-38,38-difluoro-7,10,17,18,24,28,31-heptamethyl-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(=O)N2CCC2)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CC(F)(F)CN2C(=O)[C@H](CCC2CCC(C(F)(F)F)C(Cl)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O.

What is the InChIKey of (3S,9S,12S,17S,20S,23S,27S,30S,36S)-27-(azetidine-1-carbonyl)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-30-cyclopentyl-38,38-difluoro-7,10,17,18,24,28,31-heptamethyl-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 WPLMXBDOEMREPU-ZFYXTCKYSA-N. The full InChI is InChI=1S/C72H112ClF5N12O12/c1-12-43(4)58-67(100)83(7)44(5)62(95)89-34-29-51(89)65(98)85(9)53(37-45-21-14-13-15-22-45)64(97)82(6)40-56(91)79-50(28-26-46-25-27-48(49(73)36-46)72(76,77)78)63(96)90-41-71(74,75)39-55(90)61(94)81-70(30-18-19-31-70)69(102)87(11)59(47-23-16-17-24-47)68(101)86(10)54(66(99)88-32-20-33-88)38-57(92)84(8)52(35-42(2)3)60(93)80-58/h42-55,58-59H,12-41H2,1-11H3,(H,79,91)(H,80,93)(H,81,94)/t43-,44-,46?,48?,49?,50-,51-,52-,53-,54-,55-,58-,59-/m0/s1.

What are the key properties of (3S,9S,12S,17S,20S,23S,27S,30S,36S)-27-(azetidine-1-carbonyl)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-30-cyclopentyl-38,38-difluoro-7,10,17,18,24,28,31-heptamethyl-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,27S,30S,36S)-27-(azetidine-1-carbonyl)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-30-cyclopentyl-38,38-difluoro-7,10,17,18,24,28,31-heptamethyl-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 1468.20 g/mol, XLogP of 6.09, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12S,17S,20S,23S,27S,30S,36S)-27-(azetidine-1-carbonyl)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-30-cyclopentyl-38,38-difluoro-7,10,17,18,24,28,31-heptamethyl-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 176840486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).