[20-amino-15-[3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[[2-formyl-3-(3-hydroxyspiro[4.4]nonan-3-yl)phenyl]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 162824960

IUPAC[20-amino-15-[3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[[2-formyl-3-(3-hydroxyspiro[4.4]nonan-3-yl)phenyl]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
SMILESCC(=O)Oc1cc(CO)c2c3c1C=Cc1cccc(c1)CC(O)CCC(N)C#CCc1c(OC4OC(C)C(O)C(O)(O)C4OCCN=C(N)N)c(Cc4cccc(C5(O)CCC6(CCCC6)C5)c4C=O)c(O)c(c1C3=O)C2=O
InChIInChI=1S/C59H66N4O15/c1-31-53(71)59(73,74)54(75-23-22-63-56(61)62)55(76-31)78-52-40-12-7-11-37(60)15-16-38(67)25-34-9-5-8-33(24-34)14-17-39-44(77-32(2)66)27-36(28-64)45-46(39)51(70)47(40)48(50(45)69)49(68)41(52)26-35-10-6-13-43(42(35)29-65)58(72)21-20-57(30-58)18-3-4-19-57/h5-6,8-10,13-14,17,24,27,29,31,37-38,53-55,64,67-68,71-74H,3-4,12,15-16,18-23,25-26,28,30,60H2,1-2H3,(H4,61,62,63)
InChIKeyTZRJCDSYPJNGTR-UHFFFAOYSA-N
MW1071.19 g/mol
LogP3.49
Rot. Bonds12

About [20-amino-15-[3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[[2-formyl-3-(3-hydroxyspiro[4.4]nonan-3-yl)phenyl]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-formyl-3-(3-hydroxyspiro[4.4]nonan-3-yl)phenyl]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 162824960) 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-formyl-3-(3-hydroxyspiro[4.4]nonan-3-yl)phenyl]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-formyl-3-(3-hydroxyspiro[4.4]nonan-3-yl)phenyl]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 CID162824960
Molecular FormulaC59H66N4O15
Molecular Weight1071.19 g/mol
Exact Mass1070.45
IUPAC Name[20-amino-15-[3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[[2-formyl-3-(3-hydroxyspiro[4.4]nonan-3-yl)phenyl]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
SMILESCC(=O)Oc1cc(CO)c2c3c1C=Cc1cccc(c1)CC(O)CCC(N)C#CCc1c(OC4OC(C)C(O)C(O)(O)C4OCCN=C(N)N)c(Cc4cccc(C5(O)CCC6(CCCC6)C5)c4C=O)c(O)c(c1C3=O)C2=O
InChIInChI=1S/C59H66N4O15/c1-31-53(71)59(73,74)54(75-23-22-63-56(61)62)55(76-31)78-52-40-12-7-11-37(60)15-16-38(67)25-34-9-5-8-33(24-34)14-17-39-44(77-32(2)66)27-36(28-64)45-46(39)51(70)47(40)48(50(45)69)49(68)41(52)26-35-10-6-13-43(42(35)29-65)58(72)21-20-57(30-58)18-3-4-19-57/h5-6,8-10,13-14,17,24,27,29,31,37-38,53-55,64,67-68,71-74H,3-4,12,15-16,18-23,25-26,28,30,60H2,1-2H3,(H4,61,62,63)
InChIKeyTZRJCDSYPJNGTR-UHFFFAOYSA-N
XLogP3.49
TPSA337.23 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001071.19
LogP ≤ 53.49
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

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'}

Analyze [20-amino-15-[3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[[2-formyl-3-(3-hydroxyspiro[4.4]nonan-3-yl)phenyl]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 with MolForge

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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-formyl-3-(3-hydroxyspiro[4.4]nonan-3-yl)phenyl]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-formyl-3-(3-hydroxyspiro[4.4]nonan-3-yl)phenyl]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 162824960) is [20-amino-15-[3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[[2-formyl-3-(3-hydroxyspiro[4.4]nonan-3-yl)phenyl]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-formyl-3-(3-hydroxyspiro[4.4]nonan-3-yl)phenyl]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-formyl-3-(3-hydroxyspiro[4.4]nonan-3-yl)phenyl]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 CC(=O)Oc1cc(CO)c2c3c1C=Cc1cccc(c1)CC(O)CCC(N)C#CCc1c(OC4OC(C)C(O)C(O)(O)C4OCCN=C(N)N)c(Cc4cccc(C5(O)CCC6(CCCC6)C5)c4C=O)c(O)c(c1C3=O)C2=O.
What is the InChIKey of [20-amino-15-[3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[[2-formyl-3-(3-hydroxyspiro[4.4]nonan-3-yl)phenyl]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 TZRJCDSYPJNGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H66N4O15/c1-31-53(71)59(73,74)54(75-23-22-63-56(61)62)55(76-31)78-52-40-12-7-11-37(60)15-16-38(67)25-34-9-5-8-33(24-34)14-17-39-44(77-32(2)66)27-36(28-64)45-46(39)51(70)47(40)48(50(45)69)49(68)41(52)26-35-10-6-13-43(42(35)29-65)58(72)21-20-57(30-58)18-3-4-19-57/h5-6,8-10,13-14,17,24,27,29,31,37-38,53-55,64,67-68,71-74H,3-4,12,15-16,18-23,25-26,28,30,60H2,1-2H3,(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-formyl-3-(3-hydroxyspiro[4.4]nonan-3-yl)phenyl]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-formyl-3-(3-hydroxyspiro[4.4]nonan-3-yl)phenyl]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 3.49, 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-formyl-3-(3-hydroxyspiro[4.4]nonan-3-yl)phenyl]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 162824960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).