(3S,9S,12S,27S,30S,36S)-20-butan-2-yl-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(3-methylbutyl)-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]nonatriacont-20-ene-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone

C73H110ClF3N12O12 — CID 163534554

About (3S,9S,12S,27S,30S,36S)-20-butan-2-yl-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(3-methylbutyl)-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]nonatriacont-20-ene-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone

(3S,9S,12S,27S,30S,36S)-20-butan-2-yl-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(3-methylbutyl)-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]nonatriacont-20-ene-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone (PubChem CID 163534554) has the molecular formula C73H110ClF3N12O12 and a molecular weight of 1440.20 g/mol. Its IUPAC name is (3S,9S,12S,27S,30S,36S)-20-butan-2-yl-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(3-methylbutyl)-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]nonatriacont-20-ene-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone.

Molecular Properties

• Compound Name: (3S,9S,12S,27S,30S,36S)-20-butan-2-yl-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(3-methylbutyl)-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]nonatriacont-20-ene-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone
• PubChem CID: 163534554
• Molecular Formula: C73H110ClF3N12O12
• Molecular Weight: 1440.20 g/mol
• Exact Mass: 1438.80
• IUPAC Name: (3S,9S,12S,27S,30S,36S)-20-butan-2-yl-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(3-methylbutyl)-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]nonatriacont-20-ene-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone
• SMILES: CCC(C)/C1=N\C(=O)C(CCC(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(C)N(C)C1=O
• InChI: InChI=1S/C73H110ClF3N12O12/c1-14-46(6)60-69(99)82(9)47(7)64(94)89-39-33-55(89)67(97)84(11)56(41-48-24-17-15-18-25-48)66(96)81(8)43-58(90)78-52(31-29-49-28-30-50(51(74)40-49)73(75,76)77)65(95)88-38-23-26-54(88)63(93)80-72(34-19-20-35-72)71(101)86(13)61(45(4)5)70(100)85(12)57(68(98)87-36-21-16-22-37-87)42-59(91)83(10)53(62(92)79-60)32-27-44(2)3/h28,30,40,44-48,52-57,61H,14-27,29,31-39,41-43H2,1-13H3,(H,78,90)(H,80,93)/b79-60+/t46?,47?,52-,53?,54-,55-,56-,57-,61-/m0/s1
• InChIKey: DVVPCRMKCQLKQH-MQLLKNLZSA-N
• XLogP: 6.90
• TPSA: 270.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1440.20
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,27S,30S,36S)-20-butan-2-yl-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(3-methylbutyl)-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]nonatriacont-20-ene-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone?

The IUPAC name of (3S,9S,12S,27S,30S,36S)-20-butan-2-yl-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(3-methylbutyl)-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]nonatriacont-20-ene-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone (CID 163534554) is (3S,9S,12S,27S,30S,36S)-20-butan-2-yl-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(3-methylbutyl)-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]nonatriacont-20-ene-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone.

What is the SMILES notation for (3S,9S,12S,27S,30S,36S)-20-butan-2-yl-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(3-methylbutyl)-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]nonatriacont-20-ene-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone?

The canonical SMILES for (3S,9S,12S,27S,30S,36S)-20-butan-2-yl-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(3-methylbutyl)-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]nonatriacont-20-ene-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone is CCC(C)/C1=N\C(=O)C(CCC(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(C)N(C)C1=O.

What is the InChIKey of (3S,9S,12S,27S,30S,36S)-20-butan-2-yl-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(3-methylbutyl)-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]nonatriacont-20-ene-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone?

The InChIKey is DVVPCRMKCQLKQH-MQLLKNLZSA-N. The full InChI is InChI=1S/C73H110ClF3N12O12/c1-14-46(6)60-69(99)82(9)47(7)64(94)89-39-33-55(89)67(97)84(11)56(41-48-24-17-15-18-25-48)66(96)81(8)43-58(90)78-52(31-29-49-28-30-50(51(74)40-49)73(75,76)77)65(95)88-38-23-26-54(88)63(93)80-72(34-19-20-35-72)71(101)86(13)61(45(4)5)70(100)85(12)57(68(98)87-36-21-16-22-37-87)42-59(91)83(10)53(62(92)79-60)32-27-44(2)3/h28,30,40,44-48,52-57,61H,14-27,29,31-39,41-43H2,1-13H3,(H,78,90)(H,80,93)/b79-60+/t46?,47?,52-,53?,54-,55-,56-,57-,61-/m0/s1.

What are the key properties of (3S,9S,12S,27S,30S,36S)-20-butan-2-yl-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(3-methylbutyl)-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]nonatriacont-20-ene-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone?

(3S,9S,12S,27S,30S,36S)-20-butan-2-yl-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(3-methylbutyl)-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]nonatriacont-20-ene-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone has a molecular weight of 1440.20 g/mol, XLogP of 6.90, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12S,27S,30S,36S)-20-butan-2-yl-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-9-(cyclohexylmethyl)-7,10,17,18,24,28,31-heptamethyl-23-(3-methylbutyl)-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]nonatriacont-20-ene-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone is sourced from PubChem (CID 163534554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).