(2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,12,16,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[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

C74H115F5N12O12 — CID 177258565

About (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,12,16,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[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,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,12,16,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[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 177258565) has the molecular formula C74H115F5N12O12 and a molecular weight of 1459.80 g/mol. Its IUPAC name is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,12,16,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[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,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,12,16,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[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: 177258565
• Molecular Formula: C74H115F5N12O12
• Molecular Weight: 1459.80 g/mol
• Exact Mass: 1458.87
• IUPAC Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,12,16,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[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](C2CC2)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCC2)N(C)C(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](CCC2CC(F)C(C(F)(F)F)C(F)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(C)CC2)N2CC/C=C\C[C@@H](C2=O)N(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C74H115F5N12O12/c1-14-45(4)61-70(101)84(8)42-59(94)85(9)53-23-16-15-19-34-90(69(53)100)56(38-46-26-24-43(2)25-27-46)67(98)83(7)41-57(92)80-52(31-28-47-36-50(75)60(51(76)37-47)74(77,78)79)65(96)91-40-44(3)35-55(91)68(99)89(13)73(32-20-33-73)72(103)88(12)63(48-21-17-18-22-48)71(102)86(10)54(66(97)82(5)6)39-58(93)87(11)62(49-29-30-49)64(95)81-61/h15-16,43-56,60-63H,14,17-42H2,1-13H3,(H,80,92)(H,81,95)/b16-15-/t43?,44-,45+,46?,47?,50?,51?,52+,53+,54+,55+,56+,60?,61+,62+,63+/m1/s1
• InChIKey: TUDJBAGGOJYBGO-UWVCOZBRSA-N
• XLogP: 5.75
• TPSA: 261.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1459.80
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
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,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,12,16,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[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,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,12,16,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[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 177258565) is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,12,16,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[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,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,12,16,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[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,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,12,16,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[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](C2CC2)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCC2)N(C)C(=O)[C@@H]2C[C@@H](C)CN2C(=O)[C@H](CCC2CC(F)C(C(F)(F)F)C(F)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(C)CC2)N2CC/C=C\C[C@@H](C2=O)N(C)C(=O)CN(C)C1=O.

What is the InChIKey of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,12,16,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[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 TUDJBAGGOJYBGO-UWVCOZBRSA-N. The full InChI is InChI=1S/C74H115F5N12O12/c1-14-45(4)61-70(101)84(8)42-59(94)85(9)53-23-16-15-19-34-90(69(53)100)56(38-46-26-24-43(2)25-27-46)67(98)83(7)41-57(92)80-52(31-28-47-36-50(75)60(51(76)37-47)74(77,78)79)65(96)91-40-44(3)35-55(91)68(99)89(13)73(32-20-33-73)72(103)88(12)63(48-21-17-18-22-48)71(102)86(10)54(66(97)82(5)6)39-58(93)87(11)62(49-29-30-49)64(95)81-61/h15-16,43-56,60-63H,14,17-42H2,1-13H3,(H,80,92)(H,81,95)/b16-15-/t43?,44-,45+,46?,47?,50?,51?,52+,53+,54+,55+,56+,60?,61+,62+,63+/m1/s1.

What are the key properties of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,12,16,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[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,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,12,16,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[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 1459.80 g/mol, XLogP of 5.75, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-cyclopropyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,12,16,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[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 177258565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).