[(2E,20R,23R)-20-amino-15-[(2R,3S,5R,6S)-3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[[(1R,2S,9R,11R,13S,14S,15S,18S,20S)-7-formyl-9-hydroxy-11,20-bis(methylaminomethyl)-19-oxahexacyclo[11.8.1.11,18.02,15.03,8.09,14]tricosa-3(8),4,6-trien-6-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

C70H84N6O16 — CID 162832787

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-[[(1R,2S,9R,11R,13S,14S,15S,18S,20S)-7-formyl-9-hydroxy-11,20-bis(methylaminomethyl)-19-oxahexacyclo[11.8.1.11,18.02,15.03,8.09,14]tricosa-3(8),4,6-trien-6-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-[[(1R,2S,9R,11R,13S,14S,15S,18S,20S)-7-formyl-9-hydroxy-11,20-bis(methylaminomethyl)-19-oxahexacyclo[11.8.1.11,18.02,15.03,8.09,14]tricosa-3(8),4,6-trien-6-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 162832787) has the molecular formula C70H84N6O16 and a molecular weight of 1265.47 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-[[(1R,2S,9R,11R,13S,14S,15S,18S,20S)-7-formyl-9-hydroxy-11,20-bis(methylaminomethyl)-19-oxahexacyclo[11.8.1.11,18.02,15.03,8.09,14]tricosa-3(8),4,6-trien-6-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-[[(1R,2S,9R,11R,13S,14S,15S,18S,20S)-7-formyl-9-hydroxy-11,20-bis(methylaminomethyl)-19-oxahexacyclo[11.8.1.11,18.02,15.03,8.09,14]tricosa-3(8),4,6-trien-6-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: 162832787
• Molecular Formula: C70H84N6O16
• Molecular Weight: 1265.47 g/mol
• Exact Mass: 1264.59
• 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-[[(1R,2S,9R,11R,13S,14S,15S,18S,20S)-7-formyl-9-hydroxy-11,20-bis(methylaminomethyl)-19-oxahexacyclo[11.8.1.11,18.02,15.03,8.09,14]tricosa-3(8),4,6-trien-6-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]2C[C@@]34C[C@@H](CNC)O[C@@H](CC[C@@H]5[C@H]2[C@](O)(C1)c1c(ccc(Cc2c(O)c6c7c(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(c2C7=O)C6=O)c1C=O)[C@@H]53)C4
• InChI: InChI=1S/C70H84N6O16/c1-34-64(84)70(86,87)65(88-20-19-76-67(72)73)66(89-34)92-63-47-10-6-9-42(71)13-14-43(80)23-37-8-5-7-36(21-37)11-16-46-52(90-35(2)79)25-41(32-77)53-54(46)62(83)55(47)56(61(53)82)60(81)50(63)24-39-12-17-49-58-48-18-15-44-28-68(58,29-45(91-44)31-75-4)27-40-22-38(30-74-3)26-69(85,57(40)48)59(49)51(39)33-78/h5,7-8,11-12,16-17,21,25,33-34,38,40,42-45,48,57-58,64-66,74-75,77,80-81,84-87H,10,13-15,18-20,22-24,26-32,71H2,1-4H3,(H4,72,73,76)/b16-11-/t34-,38+,40-,42-,43+,44-,45-,48+,57-,58+,64+,65-,66+,68+,69+/m0/s1
• InChIKey: DGBUDYDWJMURLB-HEOLKYQDSA-N
• XLogP: 3.27
• TPSA: 370.52 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1265.47
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

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-[[(1R,2S,9R,11R,13S,14S,15S,18S,20S)-7-formyl-9-hydroxy-11,20-bis(methylaminomethyl)-19-oxahexacyclo[11.8.1.11,18.02,15.03,8.09,14]tricosa-3(8),4,6-trien-6-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-[[(1R,2S,9R,11R,13S,14S,15S,18S,20S)-7-formyl-9-hydroxy-11,20-bis(methylaminomethyl)-19-oxahexacyclo[11.8.1.11,18.02,15.03,8.09,14]tricosa-3(8),4,6-trien-6-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 162832787) 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-[[(1R,2S,9R,11R,13S,14S,15S,18S,20S)-7-formyl-9-hydroxy-11,20-bis(methylaminomethyl)-19-oxahexacyclo[11.8.1.11,18.02,15.03,8.09,14]tricosa-3(8),4,6-trien-6-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-[[(1R,2S,9R,11R,13S,14S,15S,18S,20S)-7-formyl-9-hydroxy-11,20-bis(methylaminomethyl)-19-oxahexacyclo[11.8.1.11,18.02,15.03,8.09,14]tricosa-3(8),4,6-trien-6-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-[[(1R,2S,9R,11R,13S,14S,15S,18S,20S)-7-formyl-9-hydroxy-11,20-bis(methylaminomethyl)-19-oxahexacyclo[11.8.1.11,18.02,15.03,8.09,14]tricosa-3(8),4,6-trien-6-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]2C[C@@]34C[C@@H](CNC)O[C@@H](CC[C@@H]5[C@H]2[C@](O)(C1)c1c(ccc(Cc2c(O)c6c7c(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(c2C7=O)C6=O)c1C=O)[C@@H]53)C4.

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-[[(1R,2S,9R,11R,13S,14S,15S,18S,20S)-7-formyl-9-hydroxy-11,20-bis(methylaminomethyl)-19-oxahexacyclo[11.8.1.11,18.02,15.03,8.09,14]tricosa-3(8),4,6-trien-6-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 DGBUDYDWJMURLB-HEOLKYQDSA-N. The full InChI is InChI=1S/C70H84N6O16/c1-34-64(84)70(86,87)65(88-20-19-76-67(72)73)66(89-34)92-63-47-10-6-9-42(71)13-14-43(80)23-37-8-5-7-36(21-37)11-16-46-52(90-35(2)79)25-41(32-77)53-54(46)62(83)55(47)56(61(53)82)60(81)50(63)24-39-12-17-49-58-48-18-15-44-28-68(58,29-45(91-44)31-75-4)27-40-22-38(30-74-3)26-69(85,57(40)48)59(49)51(39)33-78/h5,7-8,11-12,16-17,21,25,33-34,38,40,42-45,48,57-58,64-66,74-75,77,80-81,84-87H,10,13-15,18-20,22-24,26-32,71H2,1-4H3,(H4,72,73,76)/b16-11-/t34-,38+,40-,42-,43+,44-,45-,48+,57-,58+,64+,65-,66+,68+,69+/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-[[(1R,2S,9R,11R,13S,14S,15S,18S,20S)-7-formyl-9-hydroxy-11,20-bis(methylaminomethyl)-19-oxahexacyclo[11.8.1.11,18.02,15.03,8.09,14]tricosa-3(8),4,6-trien-6-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-[[(1R,2S,9R,11R,13S,14S,15S,18S,20S)-7-formyl-9-hydroxy-11,20-bis(methylaminomethyl)-19-oxahexacyclo[11.8.1.11,18.02,15.03,8.09,14]tricosa-3(8),4,6-trien-6-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 1265.47 g/mol, XLogP of 3.27, 15 rotatable bonds, 12 hydrogen bond donors, and 20 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-[[(1R,2S,9R,11R,13S,14S,15S,18S,20S)-7-formyl-9-hydroxy-11,20-bis(methylaminomethyl)-19-oxahexacyclo[11.8.1.11,18.02,15.03,8.09,14]tricosa-3(8),4,6-trien-6-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 162832787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).