20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-18-[2-hydroxy-1-[4-[4-(methylamino)butan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione

C49H64N4O6 — CID 163135222

IUPAC20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-18-[2-hydroxy-1-[4-[4-(methylamino)butan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
SMILESCCCC(C(O)Cc1cc(C(C)CCNC)c[nH]1)C1CC(CC2=CCNC(N)=C2)CC2C#CC(c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)C(O)C(=O)C2C1
InChIInChI=1S/C49H64N4O6/c1-5-9-40(44(55)27-38-24-37(29-53-38)30(2)16-18-51-3)36-22-32(20-31-17-19-52-47(50)23-31)21-34-12-14-39(33-10-7-6-8-11-33)41-28-45(56)46(59-4)26-35(41)13-15-43(54)49(58)48(57)42(34)25-36/h6-8,10-11,17,23-24,26,28-30,32,34,36,39-40,42,44,49,51-53,55-56,58H,5,9,13,15-16,18-22,25,27,50H2,1-4H3
InChIKeyHROBWEDQQZUUTD-UHFFFAOYSA-N
MW805.07 g/mol
LogP6.41
Rot. Bonds14

About 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-18-[2-hydroxy-1-[4-[4-(methylamino)butan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione

20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-18-[2-hydroxy-1-[4-[4-(methylamino)butan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione (PubChem CID 163135222) has the molecular formula C49H64N4O6 and a molecular weight of 805.07 g/mol. Its IUPAC name is 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-18-[2-hydroxy-1-[4-[4-(methylamino)butan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione.

Molecular Properties

Compound Name20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-18-[2-hydroxy-1-[4-[4-(methylamino)butan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
PubChem CID163135222
Molecular FormulaC49H64N4O6
Molecular Weight805.07 g/mol
Exact Mass804.48
IUPAC Name20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-18-[2-hydroxy-1-[4-[4-(methylamino)butan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
SMILESCCCC(C(O)Cc1cc(C(C)CCNC)c[nH]1)C1CC(CC2=CCNC(N)=C2)CC2C#CC(c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)C(O)C(=O)C2C1
InChIInChI=1S/C49H64N4O6/c1-5-9-40(44(55)27-38-24-37(29-53-38)30(2)16-18-51-3)36-22-32(20-31-17-19-52-47(50)23-31)21-34-12-14-39(33-10-7-6-8-11-33)41-28-45(56)46(59-4)26-35(41)13-15-43(54)49(58)48(57)42(34)25-36/h6-8,10-11,17,23-24,26,28-30,32,34,36,39-40,42,44,49,51-53,55-56,58H,5,9,13,15-16,18-22,25,27,50H2,1-4H3
InChIKeyHROBWEDQQZUUTD-UHFFFAOYSA-N
XLogP6.41
TPSA169.93 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.07
LogP ≤ 56.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-18-[2-hydroxy-1-[4-[4-(methylamino)butan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-18-[2-hydroxy-1-[4-[4-(methylamino)butan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?
The IUPAC name of 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-18-[2-hydroxy-1-[4-[4-(methylamino)butan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione (CID 163135222) is 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-18-[2-hydroxy-1-[4-[4-(methylamino)butan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione.
What is the SMILES notation for 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-18-[2-hydroxy-1-[4-[4-(methylamino)butan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?
The canonical SMILES for 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-18-[2-hydroxy-1-[4-[4-(methylamino)butan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione is CCCC(C(O)Cc1cc(C(C)CCNC)c[nH]1)C1CC(CC2=CCNC(N)=C2)CC2C#CC(c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)C(O)C(=O)C2C1.
What is the InChIKey of 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-18-[2-hydroxy-1-[4-[4-(methylamino)butan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?
The InChIKey is HROBWEDQQZUUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H64N4O6/c1-5-9-40(44(55)27-38-24-37(29-53-38)30(2)16-18-51-3)36-22-32(20-31-17-19-52-47(50)23-31)21-34-12-14-39(33-10-7-6-8-11-33)41-28-45(56)46(59-4)26-35(41)13-15-43(54)49(58)48(57)42(34)25-36/h6-8,10-11,17,23-24,26,28-30,32,34,36,39-40,42,44,49,51-53,55-56,58H,5,9,13,15-16,18-22,25,27,50H2,1-4H3.
What are the key properties of 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-18-[2-hydroxy-1-[4-[4-(methylamino)butan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?
20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-18-[2-hydroxy-1-[4-[4-(methylamino)butan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione has a molecular weight of 805.07 g/mol, XLogP of 6.41, 14 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-7,14-dihydroxy-18-[2-hydroxy-1-[4-[4-(methylamino)butan-2-yl]-1H-pyrrol-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione is sourced from PubChem (CID 163135222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).