(3S,9S,12S,17S,20S,23S,27S,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-yl-20-prop-2-enylspiro[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

C71H106ClF3N12O12 — CID 171917355

About (3S,9S,12S,17S,20S,23S,27S,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-yl-20-prop-2-enylspiro[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)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-yl-20-prop-2-enylspiro[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 171917355) has the molecular formula C71H106ClF3N12O12 and a molecular weight of 1412.15 g/mol. Its IUPAC name is (3S,9S,12S,17S,20S,23S,27S,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-yl-20-prop-2-enylspiro[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)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-yl-20-prop-2-enylspiro[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: 171917355
• Molecular Formula: C71H106ClF3N12O12
• Molecular Weight: 1412.15 g/mol
• Exact Mass: 1410.77
• IUPAC Name: (3S,9S,12S,17S,20S,23S,27S,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-yl-20-prop-2-enylspiro[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: C=CC[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](C)N(C)C1=O
• InChI: InChI=1S/C71H106ClF3N12O12/c1-13-23-50-63(93)80(8)45(6)62(92)87-37-31-53(87)66(96)82(10)55(40-46-24-16-14-17-25-46)65(95)79(7)42-57(88)76-51(30-28-47-27-29-48(49(72)39-47)71(73,74)75)64(94)86-36-22-26-52(86)61(91)78-70(32-18-19-33-70)69(99)84(12)59(44(4)5)68(98)83(11)56(67(97)85-34-20-15-21-35-85)41-58(89)81(9)54(38-43(2)3)60(90)77-50/h13,27,29,39,43-46,50-56,59H,1,14-26,28,30-38,40-42H2,2-12H3,(H,76,88)(H,77,90)(H,78,91)/t45-,50-,51-,52-,53-,54-,55-,56-,59-/m0/s1
• InChIKey: BOHDPEMMHUKIDU-XNHUJVQKSA-N
• XLogP: 5.56
• TPSA: 270.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1412.15
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,17S,20S,23S,27S,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-yl-20-prop-2-enylspiro[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)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-yl-20-prop-2-enylspiro[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 171917355) is (3S,9S,12S,17S,20S,23S,27S,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-yl-20-prop-2-enylspiro[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)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-yl-20-prop-2-enylspiro[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)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-yl-20-prop-2-enylspiro[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 C=CC[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](C)N(C)C1=O.

What is the InChIKey of (3S,9S,12S,17S,20S,23S,27S,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-yl-20-prop-2-enylspiro[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 BOHDPEMMHUKIDU-XNHUJVQKSA-N. The full InChI is InChI=1S/C71H106ClF3N12O12/c1-13-23-50-63(93)80(8)45(6)62(92)87-37-31-53(87)66(96)82(10)55(40-46-24-16-14-17-25-46)65(95)79(7)42-57(88)76-51(30-28-47-27-29-48(49(72)39-47)71(73,74)75)64(94)86-36-22-26-52(86)61(91)78-70(32-18-19-33-70)69(99)84(12)59(44(4)5)68(98)83(11)56(67(97)85-34-20-15-21-35-85)41-58(89)81(9)54(38-43(2)3)60(90)77-50/h13,27,29,39,43-46,50-56,59H,1,14-26,28,30-38,40-42H2,2-12H3,(H,76,88)(H,77,90)(H,78,91)/t45-,50-,51-,52-,53-,54-,55-,56-,59-/m0/s1.

What are the key properties of (3S,9S,12S,17S,20S,23S,27S,30S,36S)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-yl-20-prop-2-enylspiro[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)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-yl-20-prop-2-enylspiro[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 1412.15 g/mol, XLogP of 5.56, 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)-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(piperidine-1-carbonyl)-30-propan-2-yl-20-prop-2-enylspiro[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 171917355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).