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

C75H120ClF3N12O13 — CID 176839457

About (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-17-(cyclopropyloxymethyl)-7,10,18,24,28,31-hexamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[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-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-17-(cyclopropyloxymethyl)-7,10,18,24,28,31-hexamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[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 176839457) has the molecular formula C75H120ClF3N12O13 and a molecular weight of 1490.30 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-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-17-(cyclopropyloxymethyl)-7,10,18,24,28,31-hexamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[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-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-17-(cyclopropyloxymethyl)-7,10,18,24,28,31-hexamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[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: 176839457
• Molecular Formula: C75H120ClF3N12O13
• Molecular Weight: 1490.30 g/mol
• Exact Mass: 1488.87
• IUPAC Name: (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-17-(cyclopropyloxymethyl)-7,10,18,24,28,31-hexamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[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](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](CC2CCCCC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](COC2CC2)N(C)C1=O
• InChI: InChI=1S/C75H120ClF3N12O13/c1-13-47(6)62-71(101)87(11)59(44-104-50-28-29-50)70(100)91-38-32-55(91)68(98)85(9)57(41-48-23-16-14-17-24-48)67(97)83(7)43-60(92)80-53(31-27-49-26-30-51(52(76)40-49)75(77,78)79)66(96)90-37-22-25-54(90)65(95)82-74(33-18-19-34-74)73(103)88(12)63(46(4)5)72(102)86(10)58(69(99)89-35-20-15-21-36-89)42-61(93)84(8)56(39-45(2)3)64(94)81-62/h45-59,62-63H,13-44H2,1-12H3,(H,80,92)(H,81,94)(H,82,95)/t47-,49?,51?,52?,53-,54-,55-,56-,57-,58-,59-,62-,63-/m0/s1
• InChIKey: WAVCLJGZYUDAGE-HOEMQLAISA-N
• XLogP: 6.25
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1490.30
LogP ≤ 5	6.25
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-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-17-(cyclopropyloxymethyl)-7,10,18,24,28,31-hexamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[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-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-17-(cyclopropyloxymethyl)-7,10,18,24,28,31-hexamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[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 176839457) is (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-17-(cyclopropyloxymethyl)-7,10,18,24,28,31-hexamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[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-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-17-(cyclopropyloxymethyl)-7,10,18,24,28,31-hexamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[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-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-17-(cyclopropyloxymethyl)-7,10,18,24,28,31-hexamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[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](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](CC2CCCCC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](COC2CC2)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-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-17-(cyclopropyloxymethyl)-7,10,18,24,28,31-hexamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[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 WAVCLJGZYUDAGE-HOEMQLAISA-N. The full InChI is InChI=1S/C75H120ClF3N12O13/c1-13-47(6)62-71(101)87(11)59(44-104-50-28-29-50)70(100)91-38-32-55(91)68(98)85(9)57(41-48-23-16-14-17-24-48)67(97)83(7)43-60(92)80-53(31-27-49-26-30-51(52(76)40-49)75(77,78)79)66(96)90-37-22-25-54(90)65(95)82-74(33-18-19-34-74)73(103)88(12)63(46(4)5)72(102)86(10)58(69(99)89-35-20-15-21-36-89)42-61(93)84(8)56(39-45(2)3)64(94)81-62/h45-59,62-63H,13-44H2,1-12H3,(H,80,92)(H,81,94)(H,82,95)/t47-,49?,51?,52?,53-,54-,55-,56-,57-,58-,59-,62-,63-/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-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-17-(cyclopropyloxymethyl)-7,10,18,24,28,31-hexamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[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-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-17-(cyclopropyloxymethyl)-7,10,18,24,28,31-hexamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[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 1490.30 g/mol, XLogP of 6.25, 14 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-(trifluoromethyl)cyclohexyl]ethyl]-9-(cyclohexylmethyl)-17-(cyclopropyloxymethyl)-7,10,18,24,28,31-hexamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-ylspiro[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 176839457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).