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

C74H118ClF3N12O13 — CID 176839628

About (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethoxy)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-30-cyclopentyl-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)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)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethoxy)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-30-cyclopentyl-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)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 176839628) has the molecular formula C74H118ClF3N12O13 and a molecular weight of 1476.28 g/mol. Its IUPAC name is (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethoxy)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-30-cyclopentyl-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)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)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethoxy)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-30-cyclopentyl-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)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: 176839628
• Molecular Formula: C74H118ClF3N12O13
• Molecular Weight: 1476.28 g/mol
• Exact Mass: 1474.86
• IUPAC Name: (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethoxy)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-30-cyclopentyl-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)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)N2CCCCC2)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC2CCC(OC(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/C74H118ClF3N12O13/c1-12-46(4)61-70(100)83(7)47(5)65(95)90-39-33-54(90)68(98)85(9)56(42-48-24-15-13-16-25-48)67(97)82(6)44-59(91)79-52(31-29-49-30-32-58(51(75)41-49)103-74(76,77)78)66(96)89-38-23-28-53(89)64(94)81-73(34-19-20-35-73)72(102)87(11)62(50-26-17-18-27-50)71(101)86(10)57(69(99)88-36-21-14-22-37-88)43-60(92)84(8)55(40-45(2)3)63(93)80-61/h45-58,61-62H,12-44H2,1-11H3,(H,79,91)(H,80,93)(H,81,94)/t46-,47-,49?,51?,52-,53-,54-,55-,56-,57-,58?,61-,62-/m0/s1
• InChIKey: YHKFNKFKDFNNLZ-BUYPRZPZSA-N
• XLogP: 6.35
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1476.28
LogP ≤ 5	6.35
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,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethoxy)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-30-cyclopentyl-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)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)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethoxy)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-30-cyclopentyl-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)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 176839628) is (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethoxy)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-30-cyclopentyl-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)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)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethoxy)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-30-cyclopentyl-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)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)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethoxy)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-30-cyclopentyl-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)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)N2CCCCC2)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC2CCC(OC(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)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethoxy)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-30-cyclopentyl-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)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 YHKFNKFKDFNNLZ-BUYPRZPZSA-N. The full InChI is InChI=1S/C74H118ClF3N12O13/c1-12-46(4)61-70(100)83(7)47(5)65(95)90-39-33-54(90)68(98)85(9)56(42-48-24-15-13-16-25-48)67(97)82(6)44-59(91)79-52(31-29-49-30-32-58(51(75)41-49)103-74(76,77)78)66(96)89-38-23-28-53(89)64(94)81-73(34-19-20-35-73)72(102)87(11)62(50-26-17-18-27-50)71(101)86(10)57(69(99)88-36-21-14-22-37-88)43-60(92)84(8)55(40-45(2)3)63(93)80-61/h45-58,61-62H,12-44H2,1-11H3,(H,79,91)(H,80,93)(H,81,94)/t46-,47-,49?,51?,52-,53-,54-,55-,56-,57-,58?,61-,62-/m0/s1.

What are the key properties of (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethoxy)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-30-cyclopentyl-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)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)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethoxy)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-30-cyclopentyl-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)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 1476.28 g/mol, XLogP of 6.35, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethoxy)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-30-cyclopentyl-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)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 176839628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).