[20-amino-15-[3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[(2-ethyl-9-formyl-9b-hydroxy-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-8-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

C59H66N4O15 — CID 163073326

About [20-amino-15-[3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[(2-ethyl-9-formyl-9b-hydroxy-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-8-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

[20-amino-15-[3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[(2-ethyl-9-formyl-9b-hydroxy-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-8-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 163073326) has the molecular formula C59H66N4O15 and a molecular weight of 1071.19 g/mol. Its IUPAC name is [20-amino-15-[3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[(2-ethyl-9-formyl-9b-hydroxy-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-8-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: [20-amino-15-[3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[(2-ethyl-9-formyl-9b-hydroxy-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-8-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: 163073326
• Molecular Formula: C59H66N4O15
• Molecular Weight: 1071.19 g/mol
• Exact Mass: 1070.45
• IUPAC Name: [20-amino-15-[3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[(2-ethyl-9-formyl-9b-hydroxy-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-8-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: CCC1CC2CCc3ccc(Cc4c(O)c5c6c(c4OC4OC(C)C(O)C(O)(O)C4OCCN=C(N)N)CC#CC(N)CCC(O)Cc4cccc(c4)C=Cc4c(OC(C)=O)cc(CO)c(c4C6=O)C5=O)c(C=O)c3C2(O)C1
• InChI: InChI=1S/C59H66N4O15/c1-4-31-22-37-15-14-34-12-13-35(43(28-65)49(34)58(37,72)26-31)24-42-50(68)48-47-41(53(42)78-56-55(75-20-19-63-57(61)62)59(73,74)54(71)29(2)76-56)10-6-9-38(60)16-17-39(67)23-33-8-5-7-32(21-33)11-18-40-44(77-30(3)66)25-36(27-64)45(51(48)69)46(40)52(47)70/h5,7-8,11-13,18,21,25,28-29,31,37-39,54-56,64,67-68,71-74H,4,10,14-17,19-20,22-24,26-27,60H2,1-3H3,(H4,61,62,63)
• InChIKey: FZFOOEUCDNYIBF-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 337.23 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1071.19
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

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 [20-amino-15-[3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[(2-ethyl-9-formyl-9b-hydroxy-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-8-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 [20-amino-15-[3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[(2-ethyl-9-formyl-9b-hydroxy-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-8-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 163073326) is [20-amino-15-[3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[(2-ethyl-9-formyl-9b-hydroxy-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-8-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 [20-amino-15-[3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[(2-ethyl-9-formyl-9b-hydroxy-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-8-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 [20-amino-15-[3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[(2-ethyl-9-formyl-9b-hydroxy-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-8-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 CCC1CC2CCc3ccc(Cc4c(O)c5c6c(c4OC4OC(C)C(O)C(O)(O)C4OCCN=C(N)N)CC#CC(N)CCC(O)Cc4cccc(c4)C=Cc4c(OC(C)=O)cc(CO)c(c4C6=O)C5=O)c(C=O)c3C2(O)C1.

What is the InChIKey of [20-amino-15-[3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[(2-ethyl-9-formyl-9b-hydroxy-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-8-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 FZFOOEUCDNYIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H66N4O15/c1-4-31-22-37-15-14-34-12-13-35(43(28-65)49(34)58(37,72)26-31)24-42-50(68)48-47-41(53(42)78-56-55(75-20-19-63-57(61)62)59(73,74)54(71)29(2)76-56)10-6-9-38(60)16-17-39(67)23-33-8-5-7-32(21-33)11-18-40-44(77-30(3)66)25-36(27-64)45(51(48)69)46(40)52(47)70/h5,7-8,11-13,18,21,25,28-29,31,37-39,54-56,64,67-68,71-74H,4,10,14-17,19-20,22-24,26-27,60H2,1-3H3,(H4,61,62,63).

What are the key properties of [20-amino-15-[3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[(2-ethyl-9-formyl-9b-hydroxy-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-8-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?

[20-amino-15-[3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[(2-ethyl-9-formyl-9b-hydroxy-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-8-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 1071.19 g/mol, XLogP of 3.12, 12 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [20-amino-15-[3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[(2-ethyl-9-formyl-9b-hydroxy-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-8-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 163073326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).