(1R,4S,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-7,14-dihydroxy-18-[(2R,3S)-2-hydroxy-1-[4-[(2R)-4-(methylamino)butan-2-yl]pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione

C49H61N4O6+ — CID 162792115

IUPAC(1R,4S,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-7,14-dihydroxy-18-[(2R,3S)-2-hydroxy-1-[4-[(2R)-4-(methylamino)butan-2-yl]pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
SMILESCCC[C@@H]([C@@H]1C[C@@H](Cc2ccnc(N)c2)C[C@H]2C#C[C@H](c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)[C@H](O)C(=O)[C@H]2C1)[C@H](O)CC1=C[C+]([C@H](C)CCNC)C=N1
InChIInChI=1S/C49H60N4O6/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/h6-8,10-11,17,19,23-24,26,28-30,32,34,36,39-40,42,44,49,51,55,58H,5,9,13,15-16,18,20-22,25,27H2,1-4H3,(H2-,50,52,56)/p+1/t30-,32+,34-,36-,39-,40+,42+,44-,49+/m1/s1
InChIKeyRFJPDGYKKLWNLD-ONCIREPCSA-O
MW802.05 g/mol
LogP6.81
Rot. Bonds14

About (1R,4S,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-7,14-dihydroxy-18-[(2R,3S)-2-hydroxy-1-[4-[(2R)-4-(methylamino)butan-2-yl]pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione

(1R,4S,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-7,14-dihydroxy-18-[(2R,3S)-2-hydroxy-1-[4-[(2R)-4-(methylamino)butan-2-yl]pyrrol-4-ylium-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 162792115) has the molecular formula C49H61N4O6+ and a molecular weight of 802.05 g/mol. Its IUPAC name is (1R,4S,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-7,14-dihydroxy-18-[(2R,3S)-2-hydroxy-1-[4-[(2R)-4-(methylamino)butan-2-yl]pyrrol-4-ylium-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 Name(1R,4S,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-7,14-dihydroxy-18-[(2R,3S)-2-hydroxy-1-[4-[(2R)-4-(methylamino)butan-2-yl]pyrrol-4-ylium-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 CID162792115
Molecular FormulaC49H61N4O6+
Molecular Weight802.05 g/mol
Exact Mass801.46
IUPAC Name(1R,4S,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-7,14-dihydroxy-18-[(2R,3S)-2-hydroxy-1-[4-[(2R)-4-(methylamino)butan-2-yl]pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
SMILESCCC[C@@H]([C@@H]1C[C@@H](Cc2ccnc(N)c2)C[C@H]2C#C[C@H](c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)[C@H](O)C(=O)[C@H]2C1)[C@H](O)CC1=C[C+]([C@H](C)CCNC)C=N1
InChIInChI=1S/C49H60N4O6/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/h6-8,10-11,17,19,23-24,26,28-30,32,34,36,39-40,42,44,49,51,55,58H,5,9,13,15-16,18,20-22,25,27H2,1-4H3,(H2-,50,52,56)/p+1/t30-,32+,34-,36-,39-,40+,42+,44-,49+/m1/s1
InChIKeyRFJPDGYKKLWNLD-ONCIREPCSA-O
XLogP6.81
TPSA167.36 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.05
LogP ≤ 56.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,4S,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-7,14-dihydroxy-18-[(2R,3S)-2-hydroxy-1-[4-[(2R)-4-(methylamino)butan-2-yl]pyrrol-4-ylium-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 (1R,4S,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-7,14-dihydroxy-18-[(2R,3S)-2-hydroxy-1-[4-[(2R)-4-(methylamino)butan-2-yl]pyrrol-4-ylium-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 (1R,4S,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-7,14-dihydroxy-18-[(2R,3S)-2-hydroxy-1-[4-[(2R)-4-(methylamino)butan-2-yl]pyrrol-4-ylium-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 162792115) is (1R,4S,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-7,14-dihydroxy-18-[(2R,3S)-2-hydroxy-1-[4-[(2R)-4-(methylamino)butan-2-yl]pyrrol-4-ylium-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 (1R,4S,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-7,14-dihydroxy-18-[(2R,3S)-2-hydroxy-1-[4-[(2R)-4-(methylamino)butan-2-yl]pyrrol-4-ylium-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 (1R,4S,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-7,14-dihydroxy-18-[(2R,3S)-2-hydroxy-1-[4-[(2R)-4-(methylamino)butan-2-yl]pyrrol-4-ylium-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 CCC[C@@H]([C@@H]1C[C@@H](Cc2ccnc(N)c2)C[C@H]2C#C[C@H](c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)[C@H](O)C(=O)[C@H]2C1)[C@H](O)CC1=C[C+]([C@H](C)CCNC)C=N1.
What is the InChIKey of (1R,4S,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-7,14-dihydroxy-18-[(2R,3S)-2-hydroxy-1-[4-[(2R)-4-(methylamino)butan-2-yl]pyrrol-4-ylium-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 RFJPDGYKKLWNLD-ONCIREPCSA-O. The full InChI is InChI=1S/C49H60N4O6/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/h6-8,10-11,17,19,23-24,26,28-30,32,34,36,39-40,42,44,49,51,55,58H,5,9,13,15-16,18,20-22,25,27H2,1-4H3,(H2-,50,52,56)/p+1/t30-,32+,34-,36-,39-,40+,42+,44-,49+/m1/s1.
What are the key properties of (1R,4S,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-7,14-dihydroxy-18-[(2R,3S)-2-hydroxy-1-[4-[(2R)-4-(methylamino)butan-2-yl]pyrrol-4-ylium-2-yl]hexan-3-yl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?
(1R,4S,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-7,14-dihydroxy-18-[(2R,3S)-2-hydroxy-1-[4-[(2R)-4-(methylamino)butan-2-yl]pyrrol-4-ylium-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 802.05 g/mol, XLogP of 6.81, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,14S,16S,18R,20R)-20-[(2-amino-4-pyridinyl)methyl]-7,14-dihydroxy-18-[(2R,3S)-2-hydroxy-1-[4-[(2R)-4-(methylamino)butan-2-yl]pyrrol-4-ylium-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 162792115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).