(2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-(7-chloro-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl)ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-yl-27-propylspiro[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

C78H130ClN13O13 — CID 177259084

About (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-(7-chloro-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl)ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-yl-27-propylspiro[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]-8-[2-(7-chloro-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl)ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-yl-27-propylspiro[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 177259084) has the molecular formula C78H130ClN13O13 and a molecular weight of 1493.43 g/mol. Its IUPAC name is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-(7-chloro-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl)ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-yl-27-propylspiro[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]-8-[2-(7-chloro-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl)ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-yl-27-propylspiro[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: 177259084
• Molecular Formula: C78H130ClN13O13
• Molecular Weight: 1493.43 g/mol
• Exact Mass: 1491.96
• IUPAC Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-(7-chloro-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl)ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-yl-27-propylspiro[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: CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)[C@H]2C/C=C\CCN(C2=O)[C@@H](CC2CCC(C)CC2)C(=O)N(C)CC(=O)N[C@@H](CCC2CC(Cl)C3C(CCN3C)C2)C(=O)N2C[C@H](OCC)C[C@H]2C(=O)NC2(CC(C)(C)C2)C(=O)N(C)[C@@H](C(CC)CC)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N1C
• InChI: InChI=1S/C78H130ClN13O13/c1-19-27-57-68(96)81-65(49(7)20-2)74(102)86(14)45-64(95)88(16)58-28-25-24-26-36-91(73(58)101)61(40-50-31-29-48(6)30-32-50)72(100)85(13)44-62(93)80-56(34-33-51-38-53-35-37-84(12)66(53)55(79)39-51)70(98)92-43-54(105-23-5)41-59(92)69(97)82-78(46-77(8,9)47-78)76(104)90(18)67(52(21-3)22-4)75(103)89(17)60(71(99)83(10)11)42-63(94)87(57)15/h24-25,48-61,65-67H,19-23,26-47H2,1-18H3,(H,80,93)(H,81,96)(H,82,97)/b25-24-/t48?,49-,50?,51?,53?,54+,55?,56-,57-,58-,59-,60-,61-,65-,66?,67-/m0/s1
• InChIKey: YGQJUZUKZZTKOQ-IMNLQJKHSA-N
• XLogP: 5.52
• TPSA: 282.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1493.43
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-(7-chloro-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl)ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-yl-27-propylspiro[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]-8-[2-(7-chloro-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl)ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-yl-27-propylspiro[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 177259084) is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-(7-chloro-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl)ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-yl-27-propylspiro[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]-8-[2-(7-chloro-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl)ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-yl-27-propylspiro[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]-8-[2-(7-chloro-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl)ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-yl-27-propylspiro[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 CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)[C@H]2C/C=C\CCN(C2=O)[C@@H](CC2CCC(C)CC2)C(=O)N(C)CC(=O)N[C@@H](CCC2CC(Cl)C3C(CCN3C)C2)C(=O)N2C[C@H](OCC)C[C@H]2C(=O)NC2(CC(C)(C)C2)C(=O)N(C)[C@@H](C(CC)CC)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N1C.

What is the InChIKey of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-(7-chloro-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl)ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-yl-27-propylspiro[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 YGQJUZUKZZTKOQ-IMNLQJKHSA-N. The full InChI is InChI=1S/C78H130ClN13O13/c1-19-27-57-68(96)81-65(49(7)20-2)74(102)86(14)45-64(95)88(16)58-28-25-24-26-36-91(73(58)101)61(40-50-31-29-48(6)30-32-50)72(100)85(13)44-62(93)80-56(34-33-51-38-53-35-37-84(12)66(53)55(79)39-51)70(98)92-43-54(105-23-5)41-59(92)69(97)82-78(46-77(8,9)47-78)76(104)90(18)67(52(21-3)22-4)75(103)89(17)60(71(99)83(10)11)42-63(94)87(57)15/h24-25,48-61,65-67H,19-23,26-47H2,1-18H3,(H,80,93)(H,81,96)(H,82,97)/b25-24-/t48?,49-,50?,51?,53?,54+,55?,56-,57-,58-,59-,60-,61-,65-,66?,67-/m0/s1.

What are the key properties of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-(7-chloro-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl)ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-yl-27-propylspiro[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]-8-[2-(7-chloro-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl)ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-yl-27-propylspiro[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 1493.43 g/mol, XLogP of 5.52, 15 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]-8-[2-(7-chloro-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl)ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-yl-27-propylspiro[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 177259084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).