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

C76H123F3N12O13 — CID 177259551

About (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-N,27-diethyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,3',3',4,12,19,22,26,32,35-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-N,27-diethyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,3',3',4,12,19,22,26,32,35-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 177259551) has the molecular formula C76H123F3N12O13 and a molecular weight of 1469.88 g/mol. Its IUPAC name is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-N,27-diethyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,3',3',4,12,19,22,26,32,35-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-N,27-diethyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,3',3',4,12,19,22,26,32,35-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: 177259551
• Molecular Formula: C76H123F3N12O13
• Molecular Weight: 1469.88 g/mol
• Exact Mass: 1468.93
• IUPAC Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-N,27-diethyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,3',3',4,12,19,22,26,32,35-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](CC)N(C)C(=O)C[C@@H](C(=O)N(C)CC)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/C76H123F3N12O13/c1-17-48(6)63-71(101)85(11)43-62(94)87(13)55-27-21-20-24-36-90(70(55)100)58(38-49-30-28-46(4)29-31-49)69(99)84(10)42-60(92)80-53(35-33-50-32-34-52(76(77,78)79)59(39-50)104-16)67(97)91-41-47(5)37-56(91)66(96)82-75(44-74(7,8)45-75)73(103)89(15)64(51-25-22-23-26-51)72(102)88(14)57(68(98)83(9)19-3)40-61(93)86(12)54(18-2)65(95)81-63/h20-21,46-59,63-64H,17-19,22-45H2,1-16H3,(H,80,92)(H,81,95)(H,82,96)/b21-20-/t46?,47-,48+,49?,50?,52?,53+,54+,55+,56+,57+,58+,59?,63+,64+/m1/s1
• InChIKey: SVIZUCKEQQIQRE-SXOBFRJVSA-N
• XLogP: 6.16
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1469.88
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-N,27-diethyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,3',3',4,12,19,22,26,32,35-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-N,27-diethyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,3',3',4,12,19,22,26,32,35-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 177259551) is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-N,27-diethyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,3',3',4,12,19,22,26,32,35-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-N,27-diethyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,3',3',4,12,19,22,26,32,35-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-N,27-diethyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,3',3',4,12,19,22,26,32,35-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](CC)N(C)C(=O)C[C@@H](C(=O)N(C)CC)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-N,27-diethyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,3',3',4,12,19,22,26,32,35-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 SVIZUCKEQQIQRE-SXOBFRJVSA-N. The full InChI is InChI=1S/C76H123F3N12O13/c1-17-48(6)63-71(101)85(11)43-62(94)87(13)55-27-21-20-24-36-90(70(55)100)58(38-49-30-28-46(4)29-31-49)69(99)84(10)42-60(92)80-53(35-33-50-32-34-52(76(77,78)79)59(39-50)104-16)67(97)91-41-47(5)37-56(91)66(96)82-75(44-74(7,8)45-75)73(103)89(15)64(51-25-22-23-26-51)72(102)88(14)57(68(98)83(9)19-3)40-61(93)86(12)54(18-2)65(95)81-63/h20-21,46-59,63-64H,17-19,22-45H2,1-16H3,(H,80,92)(H,81,95)(H,82,96)/b21-20-/t46?,47-,48+,49?,50?,52?,53+,54+,55+,56+,57+,58+,59?,63+,64+/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-N,27-diethyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,3',3',4,12,19,22,26,32,35-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-N,27-diethyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,3',3',4,12,19,22,26,32,35-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 1469.88 g/mol, XLogP of 6.16, 12 rotatable bonds, 3 hydrogen bond donors, and 13 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-N,27-diethyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,3',3',4,12,19,22,26,32,35-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 177259551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).