(2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(methoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,12,19,22,26,32,35-undecamethyl-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

C75H121F3N12O14 — CID 177257562

About (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(methoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,12,19,22,26,32,35-undecamethyl-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-(methoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,12,19,22,26,32,35-undecamethyl-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 177257562) has the molecular formula C75H121F3N12O14 and a molecular weight of 1471.86 g/mol. Its IUPAC name is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(methoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,12,19,22,26,32,35-undecamethyl-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-(methoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,12,19,22,26,32,35-undecamethyl-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: 177257562
• Molecular Formula: C75H121F3N12O14
• Molecular Weight: 1471.86 g/mol
• Exact Mass: 1470.91
• IUPAC Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(methoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,12,19,22,26,32,35-undecamethyl-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](COC)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]2C[C@@H](C)CN2C(=O)[C@H](CCC2CCC(C(F)(F)F)C(OC)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/C75H121F3N12O14/c1-17-47(4)62-70(100)84(10)41-61(93)85(11)53-25-19-18-22-34-89(69(53)99)56(36-48-28-26-45(2)27-29-48)68(98)83(9)40-59(91)79-52(33-31-49-30-32-51(75(76,77)78)58(37-49)104-16)66(96)90-39-46(3)35-54(90)65(95)81-74(43-73(5,6)44-74)72(102)88(14)63(50-23-20-21-24-50)71(101)87(13)55(67(97)82(7)8)38-60(92)86(12)57(42-103-15)64(94)80-62/h18-19,45-58,62-63H,17,20-44H2,1-16H3,(H,79,91)(H,80,94)(H,81,95)/b19-18-/t45?,46-,47+,48?,49?,51?,52+,53+,54+,55+,56+,57+,58?,62+,63+/m1/s1
• InChIKey: OETKPVHQVVCIPT-VODCNLRRSA-N
• XLogP: 5.00
• TPSA: 288.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1471.86
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-(methoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,12,19,22,26,32,35-undecamethyl-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-(methoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,12,19,22,26,32,35-undecamethyl-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 177257562) is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(methoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,12,19,22,26,32,35-undecamethyl-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-(methoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,12,19,22,26,32,35-undecamethyl-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-(methoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,12,19,22,26,32,35-undecamethyl-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](COC)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]2C[C@@H](C)CN2C(=O)[C@H](CCC2CCC(C(F)(F)F)C(OC)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-(methoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,12,19,22,26,32,35-undecamethyl-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 OETKPVHQVVCIPT-VODCNLRRSA-N. The full InChI is InChI=1S/C75H121F3N12O14/c1-17-47(4)62-70(100)84(10)41-61(93)85(11)53-25-19-18-22-34-89(69(53)99)56(36-48-28-26-45(2)27-29-48)68(98)83(9)40-59(91)79-52(33-31-49-30-32-51(75(76,77)78)58(37-49)104-16)66(96)90-39-46(3)35-54(90)65(95)81-74(43-73(5,6)44-74)72(102)88(14)63(50-23-20-21-24-50)71(101)87(13)55(67(97)82(7)8)38-60(92)86(12)57(42-103-15)64(94)80-62/h18-19,45-58,62-63H,17,20-44H2,1-16H3,(H,79,91)(H,80,94)(H,81,95)/b19-18-/t45?,46-,47+,48?,49?,51?,52+,53+,54+,55+,56+,57+,58?,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-(methoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,12,19,22,26,32,35-undecamethyl-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-(methoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,12,19,22,26,32,35-undecamethyl-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 1471.86 g/mol, XLogP of 5.00, 12 rotatable bonds, 3 hydrogen bond donors, and 14 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-(methoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,3',3',4,12,19,22,26,32,35-undecamethyl-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 177257562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).