[20-amino-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-15-(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxy-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

C56H59NO15 — CID 163097688

About [20-amino-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-15-(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxy-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-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-15-(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxy-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 163097688) has the molecular formula C56H59NO15 and a molecular weight of 986.08 g/mol. Its IUPAC name is [20-amino-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-15-(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxy-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-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-15-(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxy-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: 163097688
• Molecular Formula: C56H59NO15
• Molecular Weight: 986.08 g/mol
• Exact Mass: 985.39
• IUPAC Name: [20-amino-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-15-(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxy-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)C4O)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/C56H59NO15/c1-4-29-20-35-15-14-32-12-13-33(41(26-59)47(32)55(35,67)24-29)22-40-48(62)46-45-39(51(40)72-54-53(66)56(68,69)52(65)27(2)70-54)10-6-9-36(57)16-17-37(61)21-31-8-5-7-30(19-31)11-18-38-42(71-28(3)60)23-34(25-58)43(49(46)63)44(38)50(45)64/h5,7-8,11-13,18-19,23,26-27,29,35-37,52-54,58,61-62,65-69H,4,10,14-17,20-22,24-25,57H2,1-3H3
• InChIKey: BMUNJGLCAUPUKK-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 283.83 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.08
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

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'}

Frequently Asked Questions

What is the IUPAC name of [20-amino-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-15-(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxy-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-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-15-(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxy-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 163097688) is [20-amino-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-15-(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxy-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-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-15-(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxy-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-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-15-(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxy-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)C4O)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-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-15-(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxy-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 BMUNJGLCAUPUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H59NO15/c1-4-29-20-35-15-14-32-12-13-33(41(26-59)47(32)55(35,67)24-29)22-40-48(62)46-45-39(51(40)72-54-53(66)56(68,69)52(65)27(2)70-54)10-6-9-36(57)16-17-37(61)21-31-8-5-7-30(19-31)11-18-38-42(71-28(3)60)23-34(25-58)43(49(46)63)44(38)50(45)64/h5,7-8,11-13,18-19,23,26-27,29,35-37,52-54,58,61-62,65-69H,4,10,14-17,20-22,24-25,57H2,1-3H3.

What are the key properties of [20-amino-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-15-(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxy-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-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-15-(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxy-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 986.08 g/mol, XLogP of 3.83, 8 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [20-amino-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-15-(3,4,4,5-tetrahydroxy-6-methyloxan-2-yl)oxy-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 163097688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).