(2S,8S,14S,20S,23S,27S,30S,36S,40Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-N,N,4,19,22,26,32,35-octamethyl-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,44-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[38-oxa-1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.7.1.010,14]tetratetracont-40-ene-17,1'-cyclopentane]-23-carboxamide

C75H117ClF6N12O13 — CID 177257929

About (2S,8S,14S,20S,23S,27S,30S,36S,40Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-N,N,4,19,22,26,32,35-octamethyl-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,44-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[38-oxa-1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.7.1.010,14]tetratetracont-40-ene-17,1'-cyclopentane]-23-carboxamide

(2S,8S,14S,20S,23S,27S,30S,36S,40Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-N,N,4,19,22,26,32,35-octamethyl-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,44-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[38-oxa-1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.7.1.010,14]tetratetracont-40-ene-17,1'-cyclopentane]-23-carboxamide (PubChem CID 177257929) has the molecular formula C75H117ClF6N12O13 and a molecular weight of 1544.27 g/mol. Its IUPAC name is (2S,8S,14S,20S,23S,27S,30S,36S,40Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-N,N,4,19,22,26,32,35-octamethyl-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,44-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[38-oxa-1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.7.1.010,14]tetratetracont-40-ene-17,1'-cyclopentane]-23-carboxamide.

Molecular Properties

• Compound Name: (2S,8S,14S,20S,23S,27S,30S,36S,40Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-N,N,4,19,22,26,32,35-octamethyl-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,44-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[38-oxa-1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.7.1.010,14]tetratetracont-40-ene-17,1'-cyclopentane]-23-carboxamide
• PubChem CID: 177257929
• Molecular Formula: C75H117ClF6N12O13
• Molecular Weight: 1544.27 g/mol
• Exact Mass: 1542.85
• IUPAC Name: (2S,8S,14S,20S,23S,27S,30S,36S,40Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-N,N,4,19,22,26,32,35-octamethyl-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,44-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[38-oxa-1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.7.1.010,14]tetratetracont-40-ene-17,1'-cyclopentane]-23-carboxamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N(C)C)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)F)C(Cl)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(C(F)(F)F)CC2)N2CC/C=C\COC[C@@H](C2=O)N(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C75H117ClF6N12O13/c1-13-46(4)62-70(104)88(8)43-61(97)90(10)58-44-107-37-20-14-19-35-94(69(58)103)57(40-48-25-29-50(30-26-48)74(77,78)79)68(102)87(7)42-59(95)83-53(32-28-47-27-31-51(52(76)39-47)75(80,81)82)66(100)93-36-21-24-54(93)65(99)85-73(33-17-18-34-73)72(106)92(12)63(49-22-15-16-23-49)71(105)91(11)56(67(101)86(5)6)41-60(96)89(9)55(38-45(2)3)64(98)84-62/h14,20,45-58,62-63H,13,15-19,21-44H2,1-12H3,(H,83,95)(H,84,98)(H,85,99)/b20-14-/t46-,47?,48?,50?,51?,52?,53-,54-,55-,56-,57-,58-,62-,63-/m0/s1
• InChIKey: GDKYAUKHTLSDQG-IDQCZTFYSA-N
• XLogP: 6.67
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1544.27
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,8S,14S,20S,23S,27S,30S,36S,40Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-N,N,4,19,22,26,32,35-octamethyl-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,44-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[38-oxa-1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.7.1.010,14]tetratetracont-40-ene-17,1'-cyclopentane]-23-carboxamide?

The IUPAC name of (2S,8S,14S,20S,23S,27S,30S,36S,40Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-N,N,4,19,22,26,32,35-octamethyl-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,44-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[38-oxa-1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.7.1.010,14]tetratetracont-40-ene-17,1'-cyclopentane]-23-carboxamide (CID 177257929) is (2S,8S,14S,20S,23S,27S,30S,36S,40Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-N,N,4,19,22,26,32,35-octamethyl-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,44-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[38-oxa-1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.7.1.010,14]tetratetracont-40-ene-17,1'-cyclopentane]-23-carboxamide.

What is the SMILES notation for (2S,8S,14S,20S,23S,27S,30S,36S,40Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-N,N,4,19,22,26,32,35-octamethyl-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,44-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[38-oxa-1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.7.1.010,14]tetratetracont-40-ene-17,1'-cyclopentane]-23-carboxamide?

The canonical SMILES for (2S,8S,14S,20S,23S,27S,30S,36S,40Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-N,N,4,19,22,26,32,35-octamethyl-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,44-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[38-oxa-1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.7.1.010,14]tetratetracont-40-ene-17,1'-cyclopentane]-23-carboxamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N(C)C)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)F)C(Cl)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(C(F)(F)F)CC2)N2CC/C=C\COC[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,40Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-N,N,4,19,22,26,32,35-octamethyl-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,44-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[38-oxa-1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.7.1.010,14]tetratetracont-40-ene-17,1'-cyclopentane]-23-carboxamide?

The InChIKey is GDKYAUKHTLSDQG-IDQCZTFYSA-N. The full InChI is InChI=1S/C75H117ClF6N12O13/c1-13-46(4)62-70(104)88(8)43-61(97)90(10)58-44-107-37-20-14-19-35-94(69(58)103)57(40-48-25-29-50(30-26-48)74(77,78)79)68(102)87(7)42-59(95)83-53(32-28-47-27-31-51(52(76)39-47)75(80,81)82)66(100)93-36-21-24-54(93)65(99)85-73(33-17-18-34-73)72(106)92(12)63(49-22-15-16-23-49)71(105)91(11)56(67(101)86(5)6)41-60(96)89(9)55(38-45(2)3)64(98)84-62/h14,20,45-58,62-63H,13,15-19,21-44H2,1-12H3,(H,83,95)(H,84,98)(H,85,99)/b20-14-/t46-,47?,48?,50?,51?,52?,53-,54-,55-,56-,57-,58-,62-,63-/m0/s1.

What are the key properties of (2S,8S,14S,20S,23S,27S,30S,36S,40Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-N,N,4,19,22,26,32,35-octamethyl-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,44-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[38-oxa-1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.7.1.010,14]tetratetracont-40-ene-17,1'-cyclopentane]-23-carboxamide?

(2S,8S,14S,20S,23S,27S,30S,36S,40Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-N,N,4,19,22,26,32,35-octamethyl-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,44-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[38-oxa-1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.7.1.010,14]tetratetracont-40-ene-17,1'-cyclopentane]-23-carboxamide has a molecular weight of 1544.27 g/mol, XLogP of 6.67, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8S,14S,20S,23S,27S,30S,36S,40Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-N,N,4,19,22,26,32,35-octamethyl-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,44-undecaoxo-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[38-oxa-1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.7.1.010,14]tetratetracont-40-ene-17,1'-cyclopentane]-23-carboxamide is sourced from PubChem (CID 177257929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).