(3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-3-[2-[4-(difluoromethyl)-3-fluorocyclohexyl]ethyl]-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

C74H119F3N12O12 — CID 176840454

About (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-3-[2-[4-(difluoromethyl)-3-fluorocyclohexyl]ethyl]-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]-9-(cyclohexylmethyl)-30-cyclopentyl-3-[2-[4-(difluoromethyl)-3-fluorocyclohexyl]ethyl]-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 176840454) has the molecular formula C74H119F3N12O12 and a molecular weight of 1425.83 g/mol. Its IUPAC name is (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-3-[2-[4-(difluoromethyl)-3-fluorocyclohexyl]ethyl]-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]-9-(cyclohexylmethyl)-30-cyclopentyl-3-[2-[4-(difluoromethyl)-3-fluorocyclohexyl]ethyl]-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: 176840454
• Molecular Formula: C74H119F3N12O12
• Molecular Weight: 1425.83 g/mol
• Exact Mass: 1424.90
• IUPAC Name: (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-3-[2-[4-(difluoromethyl)-3-fluorocyclohexyl]ethyl]-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(C(F)F)C(F)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/C74H119F3N12O12/c1-12-46(4)61-71(99)82(7)47(5)66(94)89-39-33-55(89)69(97)84(9)57(42-48-24-15-13-16-25-48)68(96)81(6)44-59(90)78-53(32-30-49-29-31-51(63(76)77)52(75)41-49)67(95)88-38-23-28-54(88)65(93)80-74(34-19-20-35-74)73(101)86(11)62(50-26-17-18-27-50)72(100)85(10)58(70(98)87-36-21-14-22-37-87)43-60(91)83(8)56(40-45(2)3)64(92)79-61/h45-58,61-63H,12-44H2,1-11H3,(H,78,90)(H,79,92)(H,80,93)/t46-,47-,49?,51?,52?,53-,54-,55-,56-,57-,58-,61-,62-/m0/s1
• InChIKey: QMOVSDGDTBIPQH-UULNPYPZSA-N
• XLogP: 6.06
• TPSA: 270.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1425.83
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-3-[2-[4-(difluoromethyl)-3-fluorocyclohexyl]ethyl]-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]-9-(cyclohexylmethyl)-30-cyclopentyl-3-[2-[4-(difluoromethyl)-3-fluorocyclohexyl]ethyl]-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 176840454) is (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-3-[2-[4-(difluoromethyl)-3-fluorocyclohexyl]ethyl]-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]-9-(cyclohexylmethyl)-30-cyclopentyl-3-[2-[4-(difluoromethyl)-3-fluorocyclohexyl]ethyl]-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]-9-(cyclohexylmethyl)-30-cyclopentyl-3-[2-[4-(difluoromethyl)-3-fluorocyclohexyl]ethyl]-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(C(F)F)C(F)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]-9-(cyclohexylmethyl)-30-cyclopentyl-3-[2-[4-(difluoromethyl)-3-fluorocyclohexyl]ethyl]-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 QMOVSDGDTBIPQH-UULNPYPZSA-N. The full InChI is InChI=1S/C74H119F3N12O12/c1-12-46(4)61-71(99)82(7)47(5)66(94)89-39-33-55(89)69(97)84(9)57(42-48-24-15-13-16-25-48)68(96)81(6)44-59(90)78-53(32-30-49-29-31-51(63(76)77)52(75)41-49)67(95)88-38-23-28-54(88)65(93)80-74(34-19-20-35-74)73(101)86(11)62(50-26-17-18-27-50)72(100)85(10)58(70(98)87-36-21-14-22-37-87)43-60(91)83(8)56(40-45(2)3)64(92)79-61/h45-58,61-63H,12-44H2,1-11H3,(H,78,90)(H,79,92)(H,80,93)/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]-9-(cyclohexylmethyl)-30-cyclopentyl-3-[2-[4-(difluoromethyl)-3-fluorocyclohexyl]ethyl]-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]-9-(cyclohexylmethyl)-30-cyclopentyl-3-[2-[4-(difluoromethyl)-3-fluorocyclohexyl]ethyl]-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 1425.83 g/mol, XLogP of 6.06, 12 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)-20-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-30-cyclopentyl-3-[2-[4-(difluoromethyl)-3-fluorocyclohexyl]ethyl]-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 176840454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).