2-[(19S,30R,31R,40S)-26-acetyl-15-[3-(diaminomethylideneamino)propyl]-31-ethyl-36-(2-methoxy-2-oxoethyl)-25,30,37,40-tetramethyl-3,8,11,14,17-pentaoxo-4,7,10,13,16,21,35,38,39-nonazahexacyclo[18.15.1.12,34.119,22.124,27.129,32]tetraconta-1(36),2(37),20,22,24,26,28,32(38),33-nonaen-9-yl]acetic acid;palladium(2+)

C48H62N12O10Pd+2 — CID 25158024

About 2-[(19S,30R,31R,40S)-26-acetyl-15-[3-(diaminomethylideneamino)propyl]-31-ethyl-36-(2-methoxy-2-oxoethyl)-25,30,37,40-tetramethyl-3,8,11,14,17-pentaoxo-4,7,10,13,16,21,35,38,39-nonazahexacyclo[18.15.1.12,34.119,22.124,27.129,32]tetraconta-1(36),2(37),20,22,24,26,28,32(38),33-nonaen-9-yl]acetic acid;palladium(2+)

2-[(19S,30R,31R,40S)-26-acetyl-15-[3-(diaminomethylideneamino)propyl]-31-ethyl-36-(2-methoxy-2-oxoethyl)-25,30,37,40-tetramethyl-3,8,11,14,17-pentaoxo-4,7,10,13,16,21,35,38,39-nonazahexacyclo[18.15.1.12,34.119,22.124,27.129,32]tetraconta-1(36),2(37),20,22,24,26,28,32(38),33-nonaen-9-yl]acetic acid;palladium(2+) (PubChem CID 25158024) has the molecular formula C48H62N12O10Pd+2 and a molecular weight of 1073.52 g/mol. Its IUPAC name is 2-[(19S,30R,31R,40S)-26-acetyl-15-[3-(diaminomethylideneamino)propyl]-31-ethyl-36-(2-methoxy-2-oxoethyl)-25,30,37,40-tetramethyl-3,8,11,14,17-pentaoxo-4,7,10,13,16,21,35,38,39-nonazahexacyclo[18.15.1.12,34.119,22.124,27.129,32]tetraconta-1(36),2(37),20,22,24,26,28,32(38),33-nonaen-9-yl]acetic acid;palladium(2+).

Molecular Properties

• Compound Name: 2-[(19S,30R,31R,40S)-26-acetyl-15-[3-(diaminomethylideneamino)propyl]-31-ethyl-36-(2-methoxy-2-oxoethyl)-25,30,37,40-tetramethyl-3,8,11,14,17-pentaoxo-4,7,10,13,16,21,35,38,39-nonazahexacyclo[18.15.1.12,34.119,22.124,27.129,32]tetraconta-1(36),2(37),20,22,24,26,28,32(38),33-nonaen-9-yl]acetic acid;palladium(2+)
• PubChem CID: 25158024
• Molecular Formula: C48H62N12O10Pd+2
• Molecular Weight: 1073.52 g/mol
• Exact Mass: 1072.37
• IUPAC Name: 2-[(19S,30R,31R,40S)-26-acetyl-15-[3-(diaminomethylideneamino)propyl]-31-ethyl-36-(2-methoxy-2-oxoethyl)-25,30,37,40-tetramethyl-3,8,11,14,17-pentaoxo-4,7,10,13,16,21,35,38,39-nonazahexacyclo[18.15.1.12,34.119,22.124,27.129,32]tetraconta-1(36),2(37),20,22,24,26,28,32(38),33-nonaen-9-yl]acetic acid;palladium(2+)
• SMILES: CC[C@H]1c2cc3[nH]c4c(CC(=O)OC)c5nc(cc6[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c6C)[C@@H](C)[C@@H]5CC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NCCNC(=O)c4c3C.[Pd+2]
• InChI: InChI=1S/C48H62N12O10.Pd/c1-8-26-21(2)30-18-35-41(25(6)61)23(4)32(56-35)16-31-22(3)27-14-37(62)57-29(10-9-11-53-48(49)50)45(67)54-20-38(63)58-36(19-39(64)65)46(68)51-12-13-52-47(69)42-24(5)33(17-34(26)55-30)60-44(42)28(43(27)59-31)15-40(66)70-7;/h16-18,21-22,26-27,29,36,56,60H,8-15,19-20H2,1-7H3,(H,51,68)(H,52,69)(H,54,67)(H,57,62)(H,58,63)(H,64,65)(H4,49,50,53);/q;+2/b30-18-,31-16-,32-16-,33-17-,34-17-,35-18-,43-28-,44-28-;/t21-,22+,26-,27+,29?,36?;/m1./s1
• InChIKey: IGKSRIXVWLHVSV-FXRHURPMSA-N
• XLogP: 1.90
• TPSA: 347.93 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.52
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(19S,30R,31R,40S)-26-acetyl-15-[3-(diaminomethylideneamino)propyl]-31-ethyl-36-(2-methoxy-2-oxoethyl)-25,30,37,40-tetramethyl-3,8,11,14,17-pentaoxo-4,7,10,13,16,21,35,38,39-nonazahexacyclo[18.15.1.12,34.119,22.124,27.129,32]tetraconta-1(36),2(37),20,22,24,26,28,32(38),33-nonaen-9-yl]acetic acid;palladium(2+)?

The IUPAC name of 2-[(19S,30R,31R,40S)-26-acetyl-15-[3-(diaminomethylideneamino)propyl]-31-ethyl-36-(2-methoxy-2-oxoethyl)-25,30,37,40-tetramethyl-3,8,11,14,17-pentaoxo-4,7,10,13,16,21,35,38,39-nonazahexacyclo[18.15.1.12,34.119,22.124,27.129,32]tetraconta-1(36),2(37),20,22,24,26,28,32(38),33-nonaen-9-yl]acetic acid;palladium(2+) (CID 25158024) is 2-[(19S,30R,31R,40S)-26-acetyl-15-[3-(diaminomethylideneamino)propyl]-31-ethyl-36-(2-methoxy-2-oxoethyl)-25,30,37,40-tetramethyl-3,8,11,14,17-pentaoxo-4,7,10,13,16,21,35,38,39-nonazahexacyclo[18.15.1.12,34.119,22.124,27.129,32]tetraconta-1(36),2(37),20,22,24,26,28,32(38),33-nonaen-9-yl]acetic acid;palladium(2+).

What is the SMILES notation for 2-[(19S,30R,31R,40S)-26-acetyl-15-[3-(diaminomethylideneamino)propyl]-31-ethyl-36-(2-methoxy-2-oxoethyl)-25,30,37,40-tetramethyl-3,8,11,14,17-pentaoxo-4,7,10,13,16,21,35,38,39-nonazahexacyclo[18.15.1.12,34.119,22.124,27.129,32]tetraconta-1(36),2(37),20,22,24,26,28,32(38),33-nonaen-9-yl]acetic acid;palladium(2+)?

The canonical SMILES for 2-[(19S,30R,31R,40S)-26-acetyl-15-[3-(diaminomethylideneamino)propyl]-31-ethyl-36-(2-methoxy-2-oxoethyl)-25,30,37,40-tetramethyl-3,8,11,14,17-pentaoxo-4,7,10,13,16,21,35,38,39-nonazahexacyclo[18.15.1.12,34.119,22.124,27.129,32]tetraconta-1(36),2(37),20,22,24,26,28,32(38),33-nonaen-9-yl]acetic acid;palladium(2+) is CC[C@H]1c2cc3[nH]c4c(CC(=O)OC)c5nc(cc6[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c6C)[C@@H](C)[C@@H]5CC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NCCNC(=O)c4c3C.[Pd+2].

What is the InChIKey of 2-[(19S,30R,31R,40S)-26-acetyl-15-[3-(diaminomethylideneamino)propyl]-31-ethyl-36-(2-methoxy-2-oxoethyl)-25,30,37,40-tetramethyl-3,8,11,14,17-pentaoxo-4,7,10,13,16,21,35,38,39-nonazahexacyclo[18.15.1.12,34.119,22.124,27.129,32]tetraconta-1(36),2(37),20,22,24,26,28,32(38),33-nonaen-9-yl]acetic acid;palladium(2+)?

The InChIKey is IGKSRIXVWLHVSV-FXRHURPMSA-N. The full InChI is InChI=1S/C48H62N12O10.Pd/c1-8-26-21(2)30-18-35-41(25(6)61)23(4)32(56-35)16-31-22(3)27-14-37(62)57-29(10-9-11-53-48(49)50)45(67)54-20-38(63)58-36(19-39(64)65)46(68)51-12-13-52-47(69)42-24(5)33(17-34(26)55-30)60-44(42)28(43(27)59-31)15-40(66)70-7;/h16-18,21-22,26-27,29,36,56,60H,8-15,19-20H2,1-7H3,(H,51,68)(H,52,69)(H,54,67)(H,57,62)(H,58,63)(H,64,65)(H4,49,50,53);/q;+2/b30-18-,31-16-,32-16-,33-17-,34-17-,35-18-,43-28-,44-28-;/t21-,22+,26-,27+,29?,36?;/m1./s1.

What are the key properties of 2-[(19S,30R,31R,40S)-26-acetyl-15-[3-(diaminomethylideneamino)propyl]-31-ethyl-36-(2-methoxy-2-oxoethyl)-25,30,37,40-tetramethyl-3,8,11,14,17-pentaoxo-4,7,10,13,16,21,35,38,39-nonazahexacyclo[18.15.1.12,34.119,22.124,27.129,32]tetraconta-1(36),2(37),20,22,24,26,28,32(38),33-nonaen-9-yl]acetic acid;palladium(2+)?

2-[(19S,30R,31R,40S)-26-acetyl-15-[3-(diaminomethylideneamino)propyl]-31-ethyl-36-(2-methoxy-2-oxoethyl)-25,30,37,40-tetramethyl-3,8,11,14,17-pentaoxo-4,7,10,13,16,21,35,38,39-nonazahexacyclo[18.15.1.12,34.119,22.124,27.129,32]tetraconta-1(36),2(37),20,22,24,26,28,32(38),33-nonaen-9-yl]acetic acid;palladium(2+) has a molecular weight of 1073.52 g/mol, XLogP of 1.90, 10 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(19S,30R,31R,40S)-26-acetyl-15-[3-(diaminomethylideneamino)propyl]-31-ethyl-36-(2-methoxy-2-oxoethyl)-25,30,37,40-tetramethyl-3,8,11,14,17-pentaoxo-4,7,10,13,16,21,35,38,39-nonazahexacyclo[18.15.1.12,34.119,22.124,27.129,32]tetraconta-1(36),2(37),20,22,24,26,28,32(38),33-nonaen-9-yl]acetic acid;palladium(2+) is sourced from PubChem (CID 25158024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).