[20-amino-15-[3-[(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)methoxy]-6-cyclopentyl-4,4,5-trihydroxyoxan-2-yl]oxy-14-[[4-formyl-4b-hydroxy-6-(methylaminomethyl)-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-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

C66H77N5O15 — CID 162830336

IUPAC[20-amino-15-[3-[(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)methoxy]-6-cyclopentyl-4,4,5-trihydroxyoxan-2-yl]oxy-14-[[4-formyl-4b-hydroxy-6-(methylaminomethyl)-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-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
SMILESCNCC1CCC2CCc3ccc(Cc4c(O)c5c6c(c4OC4OC(C7CCCC7)C(O)C(O)(O)C4OCC4CCN=C(N)N4)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
InChIInChI=1S/C66H77N5O15/c1-34(74)84-50-28-41(31-72)51-52-46(50)22-14-35-7-5-8-36(25-35)26-45(75)21-20-43(67)11-6-12-47-53(58(52)78)54(57(51)77)56(76)48(27-40-16-15-38-17-19-42-18-13-37(30-69-2)29-65(42,80)55(38)49(40)32-73)60(47)86-63-62(83-33-44-23-24-70-64(68)71-44)66(81,82)61(79)59(85-63)39-9-3-4-10-39/h5,7-8,14-16,22,25,28,32,37,39,42-45,59,61-63,69,72,75-76,79-82H,3-4,9-10,12-13,17-21,23-24,26-27,29-31,33,67H2,1-2H3,(H3,68,70,71)
InChIKeyOOMVOODLEYMNMM-UHFFFAOYSA-N
MW1180.36 g/mol
LogP3.90
Rot. Bonds13

About [20-amino-15-[3-[(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)methoxy]-6-cyclopentyl-4,4,5-trihydroxyoxan-2-yl]oxy-14-[[4-formyl-4b-hydroxy-6-(methylaminomethyl)-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-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-amino-1,4,5,6-tetrahydropyrimidin-6-yl)methoxy]-6-cyclopentyl-4,4,5-trihydroxyoxan-2-yl]oxy-14-[[4-formyl-4b-hydroxy-6-(methylaminomethyl)-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-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 162830336) has the molecular formula C66H77N5O15 and a molecular weight of 1180.36 g/mol. Its IUPAC name is [20-amino-15-[3-[(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)methoxy]-6-cyclopentyl-4,4,5-trihydroxyoxan-2-yl]oxy-14-[[4-formyl-4b-hydroxy-6-(methylaminomethyl)-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-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-amino-1,4,5,6-tetrahydropyrimidin-6-yl)methoxy]-6-cyclopentyl-4,4,5-trihydroxyoxan-2-yl]oxy-14-[[4-formyl-4b-hydroxy-6-(methylaminomethyl)-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-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 CID162830336
Molecular FormulaC66H77N5O15
Molecular Weight1180.36 g/mol
Exact Mass1179.54
IUPAC Name[20-amino-15-[3-[(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)methoxy]-6-cyclopentyl-4,4,5-trihydroxyoxan-2-yl]oxy-14-[[4-formyl-4b-hydroxy-6-(methylaminomethyl)-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-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
SMILESCNCC1CCC2CCc3ccc(Cc4c(O)c5c6c(c4OC4OC(C7CCCC7)C(O)C(O)(O)C4OCC4CCN=C(N)N4)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
InChIInChI=1S/C66H77N5O15/c1-34(74)84-50-28-41(31-72)51-52-46(50)22-14-35-7-5-8-36(25-35)26-45(75)21-20-43(67)11-6-12-47-53(58(52)78)54(57(51)77)56(76)48(27-40-16-15-38-17-19-42-18-13-37(30-69-2)29-65(42,80)55(38)49(40)32-73)60(47)86-63-62(83-33-44-23-24-70-64(68)71-44)66(81,82)61(79)59(85-63)39-9-3-4-10-39/h5,7-8,14-16,22,25,28,32,37,39,42-45,59,61-63,69,72,75-76,79-82H,3-4,9-10,12-13,17-21,23-24,26-27,29-31,33,67H2,1-2H3,(H3,68,70,71)
InChIKeyOOMVOODLEYMNMM-UHFFFAOYSA-N
XLogP3.90
TPSA335.27 Ų
H-Bond Donors11
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001180.36
LogP ≤ 53.90
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [20-amino-15-[3-[(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)methoxy]-6-cyclopentyl-4,4,5-trihydroxyoxan-2-yl]oxy-14-[[4-formyl-4b-hydroxy-6-(methylaminomethyl)-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [20-amino-15-[3-[(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)methoxy]-6-cyclopentyl-4,4,5-trihydroxyoxan-2-yl]oxy-14-[[4-formyl-4b-hydroxy-6-(methylaminomethyl)-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-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-amino-1,4,5,6-tetrahydropyrimidin-6-yl)methoxy]-6-cyclopentyl-4,4,5-trihydroxyoxan-2-yl]oxy-14-[[4-formyl-4b-hydroxy-6-(methylaminomethyl)-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-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 162830336) is [20-amino-15-[3-[(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)methoxy]-6-cyclopentyl-4,4,5-trihydroxyoxan-2-yl]oxy-14-[[4-formyl-4b-hydroxy-6-(methylaminomethyl)-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-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-amino-1,4,5,6-tetrahydropyrimidin-6-yl)methoxy]-6-cyclopentyl-4,4,5-trihydroxyoxan-2-yl]oxy-14-[[4-formyl-4b-hydroxy-6-(methylaminomethyl)-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-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-amino-1,4,5,6-tetrahydropyrimidin-6-yl)methoxy]-6-cyclopentyl-4,4,5-trihydroxyoxan-2-yl]oxy-14-[[4-formyl-4b-hydroxy-6-(methylaminomethyl)-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-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 CNCC1CCC2CCc3ccc(Cc4c(O)c5c6c(c4OC4OC(C7CCCC7)C(O)C(O)(O)C4OCC4CCN=C(N)N4)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-amino-1,4,5,6-tetrahydropyrimidin-6-yl)methoxy]-6-cyclopentyl-4,4,5-trihydroxyoxan-2-yl]oxy-14-[[4-formyl-4b-hydroxy-6-(methylaminomethyl)-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-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 OOMVOODLEYMNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H77N5O15/c1-34(74)84-50-28-41(31-72)51-52-46(50)22-14-35-7-5-8-36(25-35)26-45(75)21-20-43(67)11-6-12-47-53(58(52)78)54(57(51)77)56(76)48(27-40-16-15-38-17-19-42-18-13-37(30-69-2)29-65(42,80)55(38)49(40)32-73)60(47)86-63-62(83-33-44-23-24-70-64(68)71-44)66(81,82)61(79)59(85-63)39-9-3-4-10-39/h5,7-8,14-16,22,25,28,32,37,39,42-45,59,61-63,69,72,75-76,79-82H,3-4,9-10,12-13,17-21,23-24,26-27,29-31,33,67H2,1-2H3,(H3,68,70,71).
What are the key properties of [20-amino-15-[3-[(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)methoxy]-6-cyclopentyl-4,4,5-trihydroxyoxan-2-yl]oxy-14-[[4-formyl-4b-hydroxy-6-(methylaminomethyl)-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-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-amino-1,4,5,6-tetrahydropyrimidin-6-yl)methoxy]-6-cyclopentyl-4,4,5-trihydroxyoxan-2-yl]oxy-14-[[4-formyl-4b-hydroxy-6-(methylaminomethyl)-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-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 1180.36 g/mol, XLogP of 3.90, 13 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [20-amino-15-[3-[(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)methoxy]-6-cyclopentyl-4,4,5-trihydroxyoxan-2-yl]oxy-14-[[4-formyl-4b-hydroxy-6-(methylaminomethyl)-6,7,8,8a,9,10-hexahydro-5H-phenanthren-3-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 162830336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).