(2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-20-cyclobutyl-30-cyclopropyl-8-[2-(3,4-dichlorocyclohexyl)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-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

C73H116Cl2N12O13 — CID 177258251

About (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-20-cyclobutyl-30-cyclopropyl-8-[2-(3,4-dichlorocyclohexyl)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-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)-20-cyclobutyl-30-cyclopropyl-8-[2-(3,4-dichlorocyclohexyl)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-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 177258251) has the molecular formula C73H116Cl2N12O13 and a molecular weight of 1440.71 g/mol. Its IUPAC name is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-20-cyclobutyl-30-cyclopropyl-8-[2-(3,4-dichlorocyclohexyl)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-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)-20-cyclobutyl-30-cyclopropyl-8-[2-(3,4-dichlorocyclohexyl)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-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: 177258251
• Molecular Formula: C73H116Cl2N12O13
• Molecular Weight: 1440.71 g/mol
• Exact Mass: 1438.82
• IUPAC Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-20-cyclobutyl-30-cyclopropyl-8-[2-(3,4-dichlorocyclohexyl)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-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](C2CC2)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](CCC2CCC(Cl)C(Cl)C2)C(=O)N2C[C@H](OCC)C[C@H]2C(=O)NC2(CC(C)(C)C2)C(=O)N(C)[C@@H](C2CCC2)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N1C
• InChI: InChI=1S/C73H116Cl2N12O13/c1-14-20-53-63(91)77-61(47-30-31-47)69(97)81(9)41-60(90)83(11)54-23-17-16-18-34-86(68(54)96)57(36-46-26-24-44(3)25-27-46)67(95)80(8)40-58(88)76-52(33-29-45-28-32-50(74)51(75)35-45)65(93)87-39-49(100-15-2)37-55(87)64(92)78-73(42-72(4,5)43-73)71(99)85(13)62(48-21-19-22-48)70(98)84(12)56(66(94)79(6)7)38-59(89)82(53)10/h16-17,44-57,61-62H,14-15,18-43H2,1-13H3,(H,76,88)(H,77,91)(H,78,92)/b17-16-/t44?,45?,46?,49-,50?,51?,52+,53+,54+,55+,56+,57+,61+,62+/m1/s1
• InChIKey: IFLGFKHNGUQCAB-NXSKNPGFSA-N
• XLogP: 4.92
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1440.71
LogP ≤ 5	4.92
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,12R,14S,20S,23S,27S,30S,36S,38Z)-20-cyclobutyl-30-cyclopropyl-8-[2-(3,4-dichlorocyclohexyl)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-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)-20-cyclobutyl-30-cyclopropyl-8-[2-(3,4-dichlorocyclohexyl)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-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 177258251) is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-20-cyclobutyl-30-cyclopropyl-8-[2-(3,4-dichlorocyclohexyl)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-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)-20-cyclobutyl-30-cyclopropyl-8-[2-(3,4-dichlorocyclohexyl)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-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)-20-cyclobutyl-30-cyclopropyl-8-[2-(3,4-dichlorocyclohexyl)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-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](C2CC2)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](CCC2CCC(Cl)C(Cl)C2)C(=O)N2C[C@H](OCC)C[C@H]2C(=O)NC2(CC(C)(C)C2)C(=O)N(C)[C@@H](C2CCC2)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)-20-cyclobutyl-30-cyclopropyl-8-[2-(3,4-dichlorocyclohexyl)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-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 IFLGFKHNGUQCAB-NXSKNPGFSA-N. The full InChI is InChI=1S/C73H116Cl2N12O13/c1-14-20-53-63(91)77-61(47-30-31-47)69(97)81(9)41-60(90)83(11)54-23-17-16-18-34-86(68(54)96)57(36-46-26-24-44(3)25-27-46)67(95)80(8)40-58(88)76-52(33-29-45-28-32-50(74)51(75)35-45)65(93)87-39-49(100-15-2)37-55(87)64(92)78-73(42-72(4,5)43-73)71(99)85(13)62(48-21-19-22-48)70(98)84(12)56(66(94)79(6)7)38-59(89)82(53)10/h16-17,44-57,61-62H,14-15,18-43H2,1-13H3,(H,76,88)(H,77,91)(H,78,92)/b17-16-/t44?,45?,46?,49-,50?,51?,52+,53+,54+,55+,56+,57+,61+,62+/m1/s1.

What are the key properties of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-20-cyclobutyl-30-cyclopropyl-8-[2-(3,4-dichlorocyclohexyl)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-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)-20-cyclobutyl-30-cyclopropyl-8-[2-(3,4-dichlorocyclohexyl)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-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 1440.71 g/mol, XLogP of 4.92, 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)-20-cyclobutyl-30-cyclopropyl-8-[2-(3,4-dichlorocyclohexyl)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-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 177258251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).