3-[(3R,11R,12R,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethylidene)-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,13(25),14,17,19-nonaen-22-yl]propanoic acid

C35H40N4O6 — CID 135566444

About 3-[(3R,11R,12R,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethylidene)-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,13(25),14,17,19-nonaen-22-yl]propanoic acid

3-[(3R,11R,12R,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethylidene)-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,13(25),14,17,19-nonaen-22-yl]propanoic acid (PubChem CID 135566444) has the molecular formula C35H40N4O6 and a molecular weight of 612.73 g/mol. Its IUPAC name is 3-[(3R,11R,12R,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethylidene)-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,13(25),14,17,19-nonaen-22-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3R,11R,12R,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethylidene)-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,13(25),14,17,19-nonaen-22-yl]propanoic acid
• PubChem CID: 135566444
• Molecular Formula: C35H40N4O6
• Molecular Weight: 612.73 g/mol
• Exact Mass: 612.29
• IUPAC Name: 3-[(3R,11R,12R,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethylidene)-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,13(25),14,17,19-nonaen-22-yl]propanoic acid
• SMILES: CC[C@H]1c2cc3[nH]c4c(c5nc(cc6[nH]c(cc(n2)[C@@H]1C)c(=C(C)O)c6C)[C@@H](C)[C@@H]5CCC(=O)O)[C@@H](C(=O)OC)C(O)=c4c3C
• InChI: InChI=1S/C35H40N4O6/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21/h11-15,19-20,31,37,39-40,43H,8-10H2,1-7H3,(H,41,42)/b22-11-,25-12-,26-13-,28-18?/t14-,15+,19-,20+,31-/m1/s1
• InChIKey: NVMRYLPXLYHGAA-WILYBXGFSA-N
• XLogP: 5.60
• TPSA: 161.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.73
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,11R,12R,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethylidene)-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,13(25),14,17,19-nonaen-22-yl]propanoic acid?

The IUPAC name of 3-[(3R,11R,12R,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethylidene)-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,13(25),14,17,19-nonaen-22-yl]propanoic acid (CID 135566444) is 3-[(3R,11R,12R,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethylidene)-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,13(25),14,17,19-nonaen-22-yl]propanoic acid.

What is the SMILES notation for 3-[(3R,11R,12R,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethylidene)-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,13(25),14,17,19-nonaen-22-yl]propanoic acid?

The canonical SMILES for 3-[(3R,11R,12R,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethylidene)-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,13(25),14,17,19-nonaen-22-yl]propanoic acid is CC[C@H]1c2cc3[nH]c4c(c5nc(cc6[nH]c(cc(n2)[C@@H]1C)c(=C(C)O)c6C)[C@@H](C)[C@@H]5CCC(=O)O)[C@@H](C(=O)OC)C(O)=c4c3C.

What is the InChIKey of 3-[(3R,11R,12R,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethylidene)-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,13(25),14,17,19-nonaen-22-yl]propanoic acid?

The InChIKey is NVMRYLPXLYHGAA-WILYBXGFSA-N. The full InChI is InChI=1S/C35H40N4O6/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21/h11-15,19-20,31,37,39-40,43H,8-10H2,1-7H3,(H,41,42)/b22-11-,25-12-,26-13-,28-18?/t14-,15+,19-,20+,31-/m1/s1.

What are the key properties of 3-[(3R,11R,12R,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethylidene)-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,13(25),14,17,19-nonaen-22-yl]propanoic acid?

3-[(3R,11R,12R,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethylidene)-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,13(25),14,17,19-nonaen-22-yl]propanoic acid has a molecular weight of 612.73 g/mol, XLogP of 5.60, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,11R,12R,21S,22S)-11-ethyl-4-hydroxy-16-(1-hydroxyethylidene)-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,13(25),14,17,19-nonaen-22-yl]propanoic acid is sourced from PubChem (CID 135566444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).