(1S,4S,10S,13S,17S,20S,26S,28S,32S,38S,42Z)-20-cyclopentyl-13-(ethoxymethyl)-N-ethyl-32-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,2,3',3',14,18,21,28,36-nonamethyl-38-[(4-methylcyclohexyl)methyl]-3,9,12,15,19,22,25,31,34,37,45-undecaoxo-10-[(1R)-1-propoxyethyl]spiro[2,8,11,14,18,21,24,30,33,36,39-undecazatetracyclo[37.5.1.04,8.026,30]pentatetracont-42-ene-23,1'-cyclobutane]-17-carboxamide

C80H129F3N12O15 — CID 177257998

About (1S,4S,10S,13S,17S,20S,26S,28S,32S,38S,42Z)-20-cyclopentyl-13-(ethoxymethyl)-N-ethyl-32-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,2,3',3',14,18,21,28,36-nonamethyl-38-[(4-methylcyclohexyl)methyl]-3,9,12,15,19,22,25,31,34,37,45-undecaoxo-10-[(1R)-1-propoxyethyl]spiro[2,8,11,14,18,21,24,30,33,36,39-undecazatetracyclo[37.5.1.04,8.026,30]pentatetracont-42-ene-23,1'-cyclobutane]-17-carboxamide

(1S,4S,10S,13S,17S,20S,26S,28S,32S,38S,42Z)-20-cyclopentyl-13-(ethoxymethyl)-N-ethyl-32-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,2,3',3',14,18,21,28,36-nonamethyl-38-[(4-methylcyclohexyl)methyl]-3,9,12,15,19,22,25,31,34,37,45-undecaoxo-10-[(1R)-1-propoxyethyl]spiro[2,8,11,14,18,21,24,30,33,36,39-undecazatetracyclo[37.5.1.04,8.026,30]pentatetracont-42-ene-23,1'-cyclobutane]-17-carboxamide (PubChem CID 177257998) has the molecular formula C80H129F3N12O15 and a molecular weight of 1555.97 g/mol. Its IUPAC name is (1S,4S,10S,13S,17S,20S,26S,28S,32S,38S,42Z)-20-cyclopentyl-13-(ethoxymethyl)-N-ethyl-32-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,2,3',3',14,18,21,28,36-nonamethyl-38-[(4-methylcyclohexyl)methyl]-3,9,12,15,19,22,25,31,34,37,45-undecaoxo-10-[(1R)-1-propoxyethyl]spiro[2,8,11,14,18,21,24,30,33,36,39-undecazatetracyclo[37.5.1.04,8.026,30]pentatetracont-42-ene-23,1'-cyclobutane]-17-carboxamide.

Molecular Properties

• Compound Name: (1S,4S,10S,13S,17S,20S,26S,28S,32S,38S,42Z)-20-cyclopentyl-13-(ethoxymethyl)-N-ethyl-32-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,2,3',3',14,18,21,28,36-nonamethyl-38-[(4-methylcyclohexyl)methyl]-3,9,12,15,19,22,25,31,34,37,45-undecaoxo-10-[(1R)-1-propoxyethyl]spiro[2,8,11,14,18,21,24,30,33,36,39-undecazatetracyclo[37.5.1.04,8.026,30]pentatetracont-42-ene-23,1'-cyclobutane]-17-carboxamide
• PubChem CID: 177257998
• Molecular Formula: C80H129F3N12O15
• Molecular Weight: 1555.97 g/mol
• Exact Mass: 1554.97
• IUPAC Name: (1S,4S,10S,13S,17S,20S,26S,28S,32S,38S,42Z)-20-cyclopentyl-13-(ethoxymethyl)-N-ethyl-32-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,2,3',3',14,18,21,28,36-nonamethyl-38-[(4-methylcyclohexyl)methyl]-3,9,12,15,19,22,25,31,34,37,45-undecaoxo-10-[(1R)-1-propoxyethyl]spiro[2,8,11,14,18,21,24,30,33,36,39-undecazatetracyclo[37.5.1.04,8.026,30]pentatetracont-42-ene-23,1'-cyclobutane]-17-carboxamide
• SMILES: CCCO[C@H](C)[C@@H]1NC(=O)[C@H](COCC)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)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C80H129F3N12O15/c1-16-39-110-51(6)66-75(105)93-38-24-28-58(93)73(103)90(12)57-27-20-19-23-37-94(74(57)104)61(41-52-31-29-49(4)30-32-52)72(102)88(10)45-64(96)84-56(36-34-53-33-35-55(80(81,82)83)63(42-53)108-15)70(100)95-44-50(5)40-59(95)69(99)86-79(47-78(7,8)48-79)77(107)92(14)67(54-25-21-22-26-54)76(106)91(13)60(71(101)87(9)17-2)43-65(97)89(11)62(46-109-18-3)68(98)85-66/h19-20,49-63,66-67H,16-18,21-48H2,1-15H3,(H,84,96)(H,85,98)(H,86,99)/b20-19-/t49?,50-,51+,52?,53?,55?,56-,57-,58-,59-,60-,61-,62-,63?,66-,67-/m0/s1
• InChIKey: ZTNLVFKNLCPXJK-ZZGFYBIISA-N
• XLogP: 6.09
• TPSA: 297.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1555.97
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4S,10S,13S,17S,20S,26S,28S,32S,38S,42Z)-20-cyclopentyl-13-(ethoxymethyl)-N-ethyl-32-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,2,3',3',14,18,21,28,36-nonamethyl-38-[(4-methylcyclohexyl)methyl]-3,9,12,15,19,22,25,31,34,37,45-undecaoxo-10-[(1R)-1-propoxyethyl]spiro[2,8,11,14,18,21,24,30,33,36,39-undecazatetracyclo[37.5.1.04,8.026,30]pentatetracont-42-ene-23,1'-cyclobutane]-17-carboxamide?

The IUPAC name of (1S,4S,10S,13S,17S,20S,26S,28S,32S,38S,42Z)-20-cyclopentyl-13-(ethoxymethyl)-N-ethyl-32-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,2,3',3',14,18,21,28,36-nonamethyl-38-[(4-methylcyclohexyl)methyl]-3,9,12,15,19,22,25,31,34,37,45-undecaoxo-10-[(1R)-1-propoxyethyl]spiro[2,8,11,14,18,21,24,30,33,36,39-undecazatetracyclo[37.5.1.04,8.026,30]pentatetracont-42-ene-23,1'-cyclobutane]-17-carboxamide (CID 177257998) is (1S,4S,10S,13S,17S,20S,26S,28S,32S,38S,42Z)-20-cyclopentyl-13-(ethoxymethyl)-N-ethyl-32-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,2,3',3',14,18,21,28,36-nonamethyl-38-[(4-methylcyclohexyl)methyl]-3,9,12,15,19,22,25,31,34,37,45-undecaoxo-10-[(1R)-1-propoxyethyl]spiro[2,8,11,14,18,21,24,30,33,36,39-undecazatetracyclo[37.5.1.04,8.026,30]pentatetracont-42-ene-23,1'-cyclobutane]-17-carboxamide.

What is the SMILES notation for (1S,4S,10S,13S,17S,20S,26S,28S,32S,38S,42Z)-20-cyclopentyl-13-(ethoxymethyl)-N-ethyl-32-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,2,3',3',14,18,21,28,36-nonamethyl-38-[(4-methylcyclohexyl)methyl]-3,9,12,15,19,22,25,31,34,37,45-undecaoxo-10-[(1R)-1-propoxyethyl]spiro[2,8,11,14,18,21,24,30,33,36,39-undecazatetracyclo[37.5.1.04,8.026,30]pentatetracont-42-ene-23,1'-cyclobutane]-17-carboxamide?

The canonical SMILES for (1S,4S,10S,13S,17S,20S,26S,28S,32S,38S,42Z)-20-cyclopentyl-13-(ethoxymethyl)-N-ethyl-32-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,2,3',3',14,18,21,28,36-nonamethyl-38-[(4-methylcyclohexyl)methyl]-3,9,12,15,19,22,25,31,34,37,45-undecaoxo-10-[(1R)-1-propoxyethyl]spiro[2,8,11,14,18,21,24,30,33,36,39-undecazatetracyclo[37.5.1.04,8.026,30]pentatetracont-42-ene-23,1'-cyclobutane]-17-carboxamide is CCCO[C@H](C)[C@@H]1NC(=O)[C@H](COCC)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)[C@@H]2CCCN2C1=O.

What is the InChIKey of (1S,4S,10S,13S,17S,20S,26S,28S,32S,38S,42Z)-20-cyclopentyl-13-(ethoxymethyl)-N-ethyl-32-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,2,3',3',14,18,21,28,36-nonamethyl-38-[(4-methylcyclohexyl)methyl]-3,9,12,15,19,22,25,31,34,37,45-undecaoxo-10-[(1R)-1-propoxyethyl]spiro[2,8,11,14,18,21,24,30,33,36,39-undecazatetracyclo[37.5.1.04,8.026,30]pentatetracont-42-ene-23,1'-cyclobutane]-17-carboxamide?

The InChIKey is ZTNLVFKNLCPXJK-ZZGFYBIISA-N. The full InChI is InChI=1S/C80H129F3N12O15/c1-16-39-110-51(6)66-75(105)93-38-24-28-58(93)73(103)90(12)57-27-20-19-23-37-94(74(57)104)61(41-52-31-29-49(4)30-32-52)72(102)88(10)45-64(96)84-56(36-34-53-33-35-55(80(81,82)83)63(42-53)108-15)70(100)95-44-50(5)40-59(95)69(99)86-79(47-78(7,8)48-79)77(107)92(14)67(54-25-21-22-26-54)76(106)91(13)60(71(101)87(9)17-2)43-65(97)89(11)62(46-109-18-3)68(98)85-66/h19-20,49-63,66-67H,16-18,21-48H2,1-15H3,(H,84,96)(H,85,98)(H,86,99)/b20-19-/t49?,50-,51+,52?,53?,55?,56-,57-,58-,59-,60-,61-,62-,63?,66-,67-/m0/s1.

What are the key properties of (1S,4S,10S,13S,17S,20S,26S,28S,32S,38S,42Z)-20-cyclopentyl-13-(ethoxymethyl)-N-ethyl-32-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,2,3',3',14,18,21,28,36-nonamethyl-38-[(4-methylcyclohexyl)methyl]-3,9,12,15,19,22,25,31,34,37,45-undecaoxo-10-[(1R)-1-propoxyethyl]spiro[2,8,11,14,18,21,24,30,33,36,39-undecazatetracyclo[37.5.1.04,8.026,30]pentatetracont-42-ene-23,1'-cyclobutane]-17-carboxamide?

(1S,4S,10S,13S,17S,20S,26S,28S,32S,38S,42Z)-20-cyclopentyl-13-(ethoxymethyl)-N-ethyl-32-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,2,3',3',14,18,21,28,36-nonamethyl-38-[(4-methylcyclohexyl)methyl]-3,9,12,15,19,22,25,31,34,37,45-undecaoxo-10-[(1R)-1-propoxyethyl]spiro[2,8,11,14,18,21,24,30,33,36,39-undecazatetracyclo[37.5.1.04,8.026,30]pentatetracont-42-ene-23,1'-cyclobutane]-17-carboxamide has a molecular weight of 1555.97 g/mol, XLogP of 6.09, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,10S,13S,17S,20S,26S,28S,32S,38S,42Z)-20-cyclopentyl-13-(ethoxymethyl)-N-ethyl-32-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,2,3',3',14,18,21,28,36-nonamethyl-38-[(4-methylcyclohexyl)methyl]-3,9,12,15,19,22,25,31,34,37,45-undecaoxo-10-[(1R)-1-propoxyethyl]spiro[2,8,11,14,18,21,24,30,33,36,39-undecazatetracyclo[37.5.1.04,8.026,30]pentatetracont-42-ene-23,1'-cyclobutane]-17-carboxamide is sourced from PubChem (CID 177257998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).