[(2E,20R,23R)-20-amino-15-[(2R,3S,5R,6S)-3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[[(1'S,8'R,11'R,13'S,15'S)-3'-formyl-1'-hydroxy-13'-(methylaminomethyl)spiro[oxane-4,9'-tetracyclo[6.6.2.02,7.011,15]hexadeca-2(7),3,5-triene]-4'-yl]methyl]-13,23-dihydroxy-7-(hydroxymethyl)-10,30-dioxo-5-pentacyclo[23.3.1.18,12.04,9.011,16]triaconta-1(28),2,4,6,8,11(16),12,14,25(29),26-decaen-18-ynyl] acetate

C66H77N5O16 — CID 162853325

About [(2E,20R,23R)-20-amino-15-[(2R,3S,5R,6S)-3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[[(1'S,8'R,11'R,13'S,15'S)-3'-formyl-1'-hydroxy-13'-(methylaminomethyl)spiro[oxane-4,9'-tetracyclo[6.6.2.02,7.011,15]hexadeca-2(7),3,5-triene]-4'-yl]methyl]-13,23-dihydroxy-7-(hydroxymethyl)-10,30-dioxo-5-pentacyclo[23.3.1.18,12.04,9.011,16]triaconta-1(28),2,4,6,8,11(16),12,14,25(29),26-decaen-18-ynyl] acetate

[(2E,20R,23R)-20-amino-15-[(2R,3S,5R,6S)-3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[[(1'S,8'R,11'R,13'S,15'S)-3'-formyl-1'-hydroxy-13'-(methylaminomethyl)spiro[oxane-4,9'-tetracyclo[6.6.2.02,7.011,15]hexadeca-2(7),3,5-triene]-4'-yl]methyl]-13,23-dihydroxy-7-(hydroxymethyl)-10,30-dioxo-5-pentacyclo[23.3.1.18,12.04,9.011,16]triaconta-1(28),2,4,6,8,11(16),12,14,25(29),26-decaen-18-ynyl] acetate (PubChem CID 162853325) has the molecular formula C66H77N5O16 and a molecular weight of 1196.36 g/mol. Its IUPAC name is [(2E,20R,23R)-20-amino-15-[(2R,3S,5R,6S)-3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[[(1'S,8'R,11'R,13'S,15'S)-3'-formyl-1'-hydroxy-13'-(methylaminomethyl)spiro[oxane-4,9'-tetracyclo[6.6.2.02,7.011,15]hexadeca-2(7),3,5-triene]-4'-yl]methyl]-13,23-dihydroxy-7-(hydroxymethyl)-10,30-dioxo-5-pentacyclo[23.3.1.18,12.04,9.011,16]triaconta-1(28),2,4,6,8,11(16),12,14,25(29),26-decaen-18-ynyl] acetate.

Molecular Properties

• Compound Name: [(2E,20R,23R)-20-amino-15-[(2R,3S,5R,6S)-3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[[(1'S,8'R,11'R,13'S,15'S)-3'-formyl-1'-hydroxy-13'-(methylaminomethyl)spiro[oxane-4,9'-tetracyclo[6.6.2.02,7.011,15]hexadeca-2(7),3,5-triene]-4'-yl]methyl]-13,23-dihydroxy-7-(hydroxymethyl)-10,30-dioxo-5-pentacyclo[23.3.1.18,12.04,9.011,16]triaconta-1(28),2,4,6,8,11(16),12,14,25(29),26-decaen-18-ynyl] acetate
• PubChem CID: 162853325
• Molecular Formula: C66H77N5O16
• Molecular Weight: 1196.36 g/mol
• Exact Mass: 1195.54
• IUPAC Name: [(2E,20R,23R)-20-amino-15-[(2R,3S,5R,6S)-3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[[(1'S,8'R,11'R,13'S,15'S)-3'-formyl-1'-hydroxy-13'-(methylaminomethyl)spiro[oxane-4,9'-tetracyclo[6.6.2.02,7.011,15]hexadeca-2(7),3,5-triene]-4'-yl]methyl]-13,23-dihydroxy-7-(hydroxymethyl)-10,30-dioxo-5-pentacyclo[23.3.1.18,12.04,9.011,16]triaconta-1(28),2,4,6,8,11(16),12,14,25(29),26-decaen-18-ynyl] acetate
• SMILES: CNC[C@H]1C[C@@H]2CC3(CCOCC3)[C@H]3C[C@@H]2[C@@](O)(C1)c1c3ccc(Cc2c(O)c3c4c(c2O[C@H]2O[C@@H](C)[C@@H](O)C(O)(O)[C@H]2OCCN=C(N)N)CC#C[C@H](N)CC[C@@H](O)Cc2cccc(c2)/C=C\c2c(OC(C)=O)cc(CO)c(c2C4=O)C3=O)c1C=O
• InChI: InChI=1S/C66H77N5O16/c1-33-60(79)66(81,82)61(84-21-18-71-63(68)69)62(85-33)87-59-45-9-5-8-41(67)12-13-42(75)24-36-7-4-6-35(22-36)10-14-44-50(86-34(2)74)26-40(31-72)51-52(44)58(78)53(45)54(57(51)77)56(76)46(59)25-38-11-15-43-49-27-48-39(29-64(49)16-19-83-20-17-64)23-37(30-70-3)28-65(48,80)55(43)47(38)32-73/h4,6-7,10-11,14-15,22,26,32-33,37,39,41-42,48-49,60-62,70,72,75-76,79-82H,9,12-13,16-21,23-25,27-31,67H2,1-3H3,(H4,68,69,71)/b14-10-/t33-,37-,39+,41-,42+,48-,49-,60+,61-,62+,65-/m0/s1
• InChIKey: YFJOWMZICXERJF-NDVBNTOUSA-N
• XLogP: 3.29
• TPSA: 358.49 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1196.36
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2E,20R,23R)-20-amino-15-[(2R,3S,5R,6S)-3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[[(1'S,8'R,11'R,13'S,15'S)-3'-formyl-1'-hydroxy-13'-(methylaminomethyl)spiro[oxane-4,9'-tetracyclo[6.6.2.02,7.011,15]hexadeca-2(7),3,5-triene]-4'-yl]methyl]-13,23-dihydroxy-7-(hydroxymethyl)-10,30-dioxo-5-pentacyclo[23.3.1.18,12.04,9.011,16]triaconta-1(28),2,4,6,8,11(16),12,14,25(29),26-decaen-18-ynyl] acetate?

The IUPAC name of [(2E,20R,23R)-20-amino-15-[(2R,3S,5R,6S)-3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[[(1'S,8'R,11'R,13'S,15'S)-3'-formyl-1'-hydroxy-13'-(methylaminomethyl)spiro[oxane-4,9'-tetracyclo[6.6.2.02,7.011,15]hexadeca-2(7),3,5-triene]-4'-yl]methyl]-13,23-dihydroxy-7-(hydroxymethyl)-10,30-dioxo-5-pentacyclo[23.3.1.18,12.04,9.011,16]triaconta-1(28),2,4,6,8,11(16),12,14,25(29),26-decaen-18-ynyl] acetate (CID 162853325) is [(2E,20R,23R)-20-amino-15-[(2R,3S,5R,6S)-3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[[(1'S,8'R,11'R,13'S,15'S)-3'-formyl-1'-hydroxy-13'-(methylaminomethyl)spiro[oxane-4,9'-tetracyclo[6.6.2.02,7.011,15]hexadeca-2(7),3,5-triene]-4'-yl]methyl]-13,23-dihydroxy-7-(hydroxymethyl)-10,30-dioxo-5-pentacyclo[23.3.1.18,12.04,9.011,16]triaconta-1(28),2,4,6,8,11(16),12,14,25(29),26-decaen-18-ynyl] acetate.

What is the SMILES notation for [(2E,20R,23R)-20-amino-15-[(2R,3S,5R,6S)-3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[[(1'S,8'R,11'R,13'S,15'S)-3'-formyl-1'-hydroxy-13'-(methylaminomethyl)spiro[oxane-4,9'-tetracyclo[6.6.2.02,7.011,15]hexadeca-2(7),3,5-triene]-4'-yl]methyl]-13,23-dihydroxy-7-(hydroxymethyl)-10,30-dioxo-5-pentacyclo[23.3.1.18,12.04,9.011,16]triaconta-1(28),2,4,6,8,11(16),12,14,25(29),26-decaen-18-ynyl] acetate?

The canonical SMILES for [(2E,20R,23R)-20-amino-15-[(2R,3S,5R,6S)-3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[[(1'S,8'R,11'R,13'S,15'S)-3'-formyl-1'-hydroxy-13'-(methylaminomethyl)spiro[oxane-4,9'-tetracyclo[6.6.2.02,7.011,15]hexadeca-2(7),3,5-triene]-4'-yl]methyl]-13,23-dihydroxy-7-(hydroxymethyl)-10,30-dioxo-5-pentacyclo[23.3.1.18,12.04,9.011,16]triaconta-1(28),2,4,6,8,11(16),12,14,25(29),26-decaen-18-ynyl] acetate is CNC[C@H]1C[C@@H]2CC3(CCOCC3)[C@H]3C[C@@H]2[C@@](O)(C1)c1c3ccc(Cc2c(O)c3c4c(c2O[C@H]2O[C@@H](C)[C@@H](O)C(O)(O)[C@H]2OCCN=C(N)N)CC#C[C@H](N)CC[C@@H](O)Cc2cccc(c2)/C=C\c2c(OC(C)=O)cc(CO)c(c2C4=O)C3=O)c1C=O.

What is the InChIKey of [(2E,20R,23R)-20-amino-15-[(2R,3S,5R,6S)-3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[[(1'S,8'R,11'R,13'S,15'S)-3'-formyl-1'-hydroxy-13'-(methylaminomethyl)spiro[oxane-4,9'-tetracyclo[6.6.2.02,7.011,15]hexadeca-2(7),3,5-triene]-4'-yl]methyl]-13,23-dihydroxy-7-(hydroxymethyl)-10,30-dioxo-5-pentacyclo[23.3.1.18,12.04,9.011,16]triaconta-1(28),2,4,6,8,11(16),12,14,25(29),26-decaen-18-ynyl] acetate?

The InChIKey is YFJOWMZICXERJF-NDVBNTOUSA-N. The full InChI is InChI=1S/C66H77N5O16/c1-33-60(79)66(81,82)61(84-21-18-71-63(68)69)62(85-33)87-59-45-9-5-8-41(67)12-13-42(75)24-36-7-4-6-35(22-36)10-14-44-50(86-34(2)74)26-40(31-72)51-52(44)58(78)53(45)54(57(51)77)56(76)46(59)25-38-11-15-43-49-27-48-39(29-64(49)16-19-83-20-17-64)23-37(30-70-3)28-65(48,80)55(43)47(38)32-73/h4,6-7,10-11,14-15,22,26,32-33,37,39,41-42,48-49,60-62,70,72,75-76,79-82H,9,12-13,16-21,23-25,27-31,67H2,1-3H3,(H4,68,69,71)/b14-10-/t33-,37-,39+,41-,42+,48-,49-,60+,61-,62+,65-/m0/s1.

What are the key properties of [(2E,20R,23R)-20-amino-15-[(2R,3S,5R,6S)-3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[[(1'S,8'R,11'R,13'S,15'S)-3'-formyl-1'-hydroxy-13'-(methylaminomethyl)spiro[oxane-4,9'-tetracyclo[6.6.2.02,7.011,15]hexadeca-2(7),3,5-triene]-4'-yl]methyl]-13,23-dihydroxy-7-(hydroxymethyl)-10,30-dioxo-5-pentacyclo[23.3.1.18,12.04,9.011,16]triaconta-1(28),2,4,6,8,11(16),12,14,25(29),26-decaen-18-ynyl] acetate?

[(2E,20R,23R)-20-amino-15-[(2R,3S,5R,6S)-3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[[(1'S,8'R,11'R,13'S,15'S)-3'-formyl-1'-hydroxy-13'-(methylaminomethyl)spiro[oxane-4,9'-tetracyclo[6.6.2.02,7.011,15]hexadeca-2(7),3,5-triene]-4'-yl]methyl]-13,23-dihydroxy-7-(hydroxymethyl)-10,30-dioxo-5-pentacyclo[23.3.1.18,12.04,9.011,16]triaconta-1(28),2,4,6,8,11(16),12,14,25(29),26-decaen-18-ynyl] acetate has a molecular weight of 1196.36 g/mol, XLogP of 3.29, 13 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E,20R,23R)-20-amino-15-[(2R,3S,5R,6S)-3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[[(1'S,8'R,11'R,13'S,15'S)-3'-formyl-1'-hydroxy-13'-(methylaminomethyl)spiro[oxane-4,9'-tetracyclo[6.6.2.02,7.011,15]hexadeca-2(7),3,5-triene]-4'-yl]methyl]-13,23-dihydroxy-7-(hydroxymethyl)-10,30-dioxo-5-pentacyclo[23.3.1.18,12.04,9.011,16]triaconta-1(28),2,4,6,8,11(16),12,14,25(29),26-decaen-18-ynyl] acetate is sourced from PubChem (CID 162853325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).