[(2E,20R,23R)-20-amino-15-[(2R,3S,5R,6S)-3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[[2-formyl-3-(hydroxymethyl)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

C51H54N4O15 — CID 162919037

IUPAC[(2E,20R,23R)-20-amino-15-[(2R,3S,5R,6S)-3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[[2-formyl-3-(hydroxymethyl)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)c2c3c1/C=C\c1cccc(c1)C[C@H](O)CC[C@@H](N)C#CCc1c(O[C@H]4O[C@@H](C)[C@@H](O)C(O)(O)[C@H]4OCCN=C(N)N)c(Cc4cccc(CO)c4C=O)c(O)c(c1C3=O)C2=O
InChIInChI=1S/C51H54N4O15/c1-25-47(64)51(65,66)48(67-17-16-55-50(53)54)49(68-25)70-46-35-11-5-10-32(52)13-14-33(60)19-28-7-3-6-27(18-28)12-15-34-38(69-26(2)59)21-31(23-57)39-40(34)45(63)41(35)42(44(39)62)43(61)36(46)20-29-8-4-9-30(22-56)37(29)24-58/h3-4,6-9,12,15,18,21,24-25,32-33,47-49,56-57,60-61,64-66H,11,13-14,16-17,19-20,22-23,52H2,1-2H3,(H4,53,54,55)/b15-12-/t25-,32-,33+,47+,48-,49+/m0/s1
InChIKeyFGBJODULFRKCQB-CUVVPPGGSA-N
MW963.01 g/mol
LogP1.05
Rot. Bonds12

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-[[2-formyl-3-(hydroxymethyl)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

[(2E,20R,23R)-20-amino-15-[(2R,3S,5R,6S)-3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[[2-formyl-3-(hydroxymethyl)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 162919037) has the molecular formula C51H54N4O15 and a molecular weight of 963.01 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-[[2-formyl-3-(hydroxymethyl)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[(2E,20R,23R)-20-amino-15-[(2R,3S,5R,6S)-3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[[2-formyl-3-(hydroxymethyl)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 CID162919037
Molecular FormulaC51H54N4O15
Molecular Weight963.01 g/mol
Exact Mass962.36
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-[[2-formyl-3-(hydroxymethyl)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)c2c3c1/C=C\c1cccc(c1)C[C@H](O)CC[C@@H](N)C#CCc1c(O[C@H]4O[C@@H](C)[C@@H](O)C(O)(O)[C@H]4OCCN=C(N)N)c(Cc4cccc(CO)c4C=O)c(O)c(c1C3=O)C2=O
InChIInChI=1S/C51H54N4O15/c1-25-47(64)51(65,66)48(67-17-16-55-50(53)54)49(68-25)70-46-35-11-5-10-32(52)13-14-33(60)19-28-7-3-6-27(18-28)12-15-34-38(69-26(2)59)21-31(23-57)39-40(34)45(63)41(35)42(44(39)62)43(61)36(46)20-29-8-4-9-30(22-56)37(29)24-58/h3-4,6-9,12,15,18,21,24-25,32-33,47-49,56-57,60-61,64-66H,11,13-14,16-17,19-20,22-23,52H2,1-2H3,(H4,53,54,55)/b15-12-/t25-,32-,33+,47+,48-,49+/m0/s1
InChIKeyFGBJODULFRKCQB-CUVVPPGGSA-N
XLogP1.05
TPSA337.23 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.01
LogP ≤ 51.05
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 [(2E,20R,23R)-20-amino-15-[(2R,3S,5R,6S)-3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[[2-formyl-3-(hydroxymethyl)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 [(2E,20R,23R)-20-amino-15-[(2R,3S,5R,6S)-3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[[2-formyl-3-(hydroxymethyl)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 [(2E,20R,23R)-20-amino-15-[(2R,3S,5R,6S)-3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[[2-formyl-3-(hydroxymethyl)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 162919037) 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-[[2-formyl-3-(hydroxymethyl)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 [(2E,20R,23R)-20-amino-15-[(2R,3S,5R,6S)-3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[[2-formyl-3-(hydroxymethyl)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 [(2E,20R,23R)-20-amino-15-[(2R,3S,5R,6S)-3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[[2-formyl-3-(hydroxymethyl)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)c2c3c1/C=C\c1cccc(c1)C[C@H](O)CC[C@@H](N)C#CCc1c(O[C@H]4O[C@@H](C)[C@@H](O)C(O)(O)[C@H]4OCCN=C(N)N)c(Cc4cccc(CO)c4C=O)c(O)c(c1C3=O)C2=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-[[2-formyl-3-(hydroxymethyl)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 FGBJODULFRKCQB-CUVVPPGGSA-N. The full InChI is InChI=1S/C51H54N4O15/c1-25-47(64)51(65,66)48(67-17-16-55-50(53)54)49(68-25)70-46-35-11-5-10-32(52)13-14-33(60)19-28-7-3-6-27(18-28)12-15-34-38(69-26(2)59)21-31(23-57)39-40(34)45(63)41(35)42(44(39)62)43(61)36(46)20-29-8-4-9-30(22-56)37(29)24-58/h3-4,6-9,12,15,18,21,24-25,32-33,47-49,56-57,60-61,64-66H,11,13-14,16-17,19-20,22-23,52H2,1-2H3,(H4,53,54,55)/b15-12-/t25-,32-,33+,47+,48-,49+/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-[[2-formyl-3-(hydroxymethyl)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?
[(2E,20R,23R)-20-amino-15-[(2R,3S,5R,6S)-3-[2-(diaminomethylideneamino)ethoxy]-4,4,5-trihydroxy-6-methyloxan-2-yl]oxy-14-[[2-formyl-3-(hydroxymethyl)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 963.01 g/mol, XLogP of 1.05, 12 rotatable bonds, 10 hydrogen bond donors, and 17 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-[[2-formyl-3-(hydroxymethyl)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 162919037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).