(2S,8S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopropylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12,12-difluoro-N,N,3',3',4,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide

C75H112F10N12O12 — CID 177257312

About (2S,8S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopropylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12,12-difluoro-N,N,3',3',4,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide

(2S,8S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopropylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12,12-difluoro-N,N,3',3',4,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide (PubChem CID 177257312) has the molecular formula C75H112F10N12O12 and a molecular weight of 1563.77 g/mol. Its IUPAC name is (2S,8S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopropylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12,12-difluoro-N,N,3',3',4,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide.

Molecular Properties

• Compound Name: (2S,8S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopropylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12,12-difluoro-N,N,3',3',4,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide
• PubChem CID: 177257312
• Molecular Formula: C75H112F10N12O12
• Molecular Weight: 1563.77 g/mol
• Exact Mass: 1562.84
• IUPAC Name: (2S,8S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopropylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12,12-difluoro-N,N,3',3',4,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2CC2)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CC(C)(C)C2)NC(=O)[C@@H]2CC(F)(F)CN2C(=O)[C@H](CCC2CC(F)C(C(F)(F)F)C(F)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(C(F)(F)F)CC2)N2CC/C=C\C[C@@H](C2=O)N(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C75H112F10N12O12/c1-13-42(2)60-68(107)91(8)38-58(100)92(9)51-21-15-14-18-30-96(67(51)106)54(34-44-24-27-47(28-25-44)74(80,81)82)66(105)90(7)37-56(98)86-50(29-26-45-31-48(76)59(49(77)32-45)75(83,84)85)64(103)97-41-73(78,79)36-55(97)63(102)88-72(39-71(3,4)40-72)70(109)95(12)61(46-19-16-17-20-46)69(108)94(11)53(65(104)89(5)6)35-57(99)93(10)52(62(101)87-60)33-43-22-23-43/h14-15,42-55,59-61H,13,16-41H2,1-12H3,(H,86,98)(H,87,101)(H,88,102)/b15-14-/t42-,44?,45?,47?,48?,49?,50-,51-,52-,53-,54-,55-,59?,60-,61-/m0/s1
• InChIKey: LFQWKLDOVUTHIP-DQVYCGPZSA-N
• XLogP: 6.97
• TPSA: 270.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1563.77
LogP ≤ 5	6.97
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 (2S,8S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopropylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12,12-difluoro-N,N,3',3',4,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide?

The IUPAC name of (2S,8S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopropylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12,12-difluoro-N,N,3',3',4,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide (CID 177257312) is (2S,8S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopropylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12,12-difluoro-N,N,3',3',4,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide.

What is the SMILES notation for (2S,8S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopropylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12,12-difluoro-N,N,3',3',4,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide?

The canonical SMILES for (2S,8S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopropylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12,12-difluoro-N,N,3',3',4,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2CC2)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CC(C)(C)C2)NC(=O)[C@@H]2CC(F)(F)CN2C(=O)[C@H](CCC2CC(F)C(C(F)(F)F)C(F)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(C(F)(F)F)CC2)N2CC/C=C\C[C@@H](C2=O)N(C)C(=O)CN(C)C1=O.

What is the InChIKey of (2S,8S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopropylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12,12-difluoro-N,N,3',3',4,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide?

The InChIKey is LFQWKLDOVUTHIP-DQVYCGPZSA-N. The full InChI is InChI=1S/C75H112F10N12O12/c1-13-42(2)60-68(107)91(8)38-58(100)92(9)51-21-15-14-18-30-96(67(51)106)54(34-44-24-27-47(28-25-44)74(80,81)82)66(105)90(7)37-56(98)86-50(29-26-45-31-48(76)59(49(77)32-45)75(83,84)85)64(103)97-41-73(78,79)36-55(97)63(102)88-72(39-71(3,4)40-72)70(109)95(12)61(46-19-16-17-20-46)69(108)94(11)53(65(104)89(5)6)35-57(99)93(10)52(62(101)87-60)33-43-22-23-43/h14-15,42-55,59-61H,13,16-41H2,1-12H3,(H,86,98)(H,87,101)(H,88,102)/b15-14-/t42-,44?,45?,47?,48?,49?,50-,51-,52-,53-,54-,55-,59?,60-,61-/m0/s1.

What are the key properties of (2S,8S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopropylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12,12-difluoro-N,N,3',3',4,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide?

(2S,8S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopropylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12,12-difluoro-N,N,3',3',4,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide has a molecular weight of 1563.77 g/mol, XLogP of 6.97, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopropylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12,12-difluoro-N,N,3',3',4,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide is sourced from PubChem (CID 177257312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).