(3S,9S,12S,17S,20S,23S,27S,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-9-(propoxymethyl)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

C71H108F4N12O14 — CID 171917126

About (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-9-(propoxymethyl)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)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-9-(propoxymethyl)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 171917126) has the molecular formula C71H108F4N12O14 and a molecular weight of 1429.71 g/mol. Its IUPAC name is (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-9-(propoxymethyl)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)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-9-(propoxymethyl)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: 171917126
• Molecular Formula: C71H108F4N12O14
• Molecular Weight: 1429.71 g/mol
• Exact Mass: 1428.80
• IUPAC Name: (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-9-(propoxymethyl)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: CCCOC[C@H]1C(=O)N(C)CC(=O)N[C@@H](CCc2ccc(C(F)(F)F)c(F)c2)C(=O)N2CCC[C@H]2C(=O)NC2(CCCC2)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@H](C(=O)N2C3CCC2COC3)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](C)C(=O)N2CC[C@H]2C(=O)N1C
• InChI: InChI=1S/C71H108F4N12O14/c1-15-33-100-40-55-64(94)79(9)37-56(88)76-50(27-23-45-22-26-48(49(72)35-45)71(73,74)75)63(93)85-31-20-21-51(85)61(91)78-70(29-18-19-30-70)69(99)84(14)59(43(7)17-3)68(98)82(12)54(66(96)87-46-24-25-47(87)39-101-38-46)36-57(89)81(11)53(34-41(4)5)60(90)77-58(42(6)16-2)67(97)80(10)44(8)62(92)86-32-28-52(86)65(95)83(55)13/h22,26,35,41-44,46-47,50-55,58-59H,15-21,23-25,27-34,36-40H2,1-14H3,(H,76,88)(H,77,90)(H,78,91)/t42-,43-,44-,46?,47?,50-,51-,52-,53-,54-,55-,58-,59-/m0/s1
• InChIKey: NXCGKFGPIDURTP-UIRBVWBGSA-N
• XLogP: 3.74
• TPSA: 288.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1429.71
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-9-(propoxymethyl)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)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-9-(propoxymethyl)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 171917126) is (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-9-(propoxymethyl)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)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-9-(propoxymethyl)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)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-9-(propoxymethyl)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 CCCOC[C@H]1C(=O)N(C)CC(=O)N[C@@H](CCc2ccc(C(F)(F)F)c(F)c2)C(=O)N2CCC[C@H]2C(=O)NC2(CCCC2)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@H](C(=O)N2C3CCC2COC3)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](C)C(=O)N2CC[C@H]2C(=O)N1C.

What is the InChIKey of (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-9-(propoxymethyl)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 NXCGKFGPIDURTP-UIRBVWBGSA-N. The full InChI is InChI=1S/C71H108F4N12O14/c1-15-33-100-40-55-64(94)79(9)37-56(88)76-50(27-23-45-22-26-48(49(72)35-45)71(73,74)75)63(93)85-31-20-21-51(85)61(91)78-70(29-18-19-30-70)69(99)84(14)59(43(7)17-3)68(98)82(12)54(66(96)87-46-24-25-47(87)39-101-38-46)36-57(89)81(11)53(34-41(4)5)60(90)77-58(42(6)16-2)67(97)80(10)44(8)62(92)86-32-28-52(86)65(95)83(55)13/h22,26,35,41-44,46-47,50-55,58-59H,15-21,23-25,27-34,36-40H2,1-14H3,(H,76,88)(H,77,90)(H,78,91)/t42-,43-,44-,46?,47?,50-,51-,52-,53-,54-,55-,58-,59-/m0/s1.

What are the key properties of (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-9-(propoxymethyl)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)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-9-(propoxymethyl)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 1429.71 g/mol, XLogP of 3.74, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12S,17S,20S,23S,27S,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-7,10,17,18,24,28,31-heptamethyl-23-(2-methylpropyl)-27-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-9-(propoxymethyl)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 171917126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).