(1R,4S,14S,16S,18R,20R)-7,14-dihydroxy-18-[(2S)-1-hydroxypentan-2-yl]-20-[[6-(3-hydroxypropylamino)-1,2-dihydropyridin-4-yl]methyl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione

C42H54N2O7 — CID 163119747

IUPAC(1R,4S,14S,16S,18R,20R)-7,14-dihydroxy-18-[(2S)-1-hydroxypentan-2-yl]-20-[[6-(3-hydroxypropylamino)-1,2-dihydropyridin-4-yl]methyl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
SMILESCCC[C@H](CO)[C@@H]1C[C@@H](CC2=CCNC(NCCCO)=C2)C[C@H]2C#C[C@H](c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)[C@H](O)C(=O)[C@H]2C1
InChIInChI=1S/C42H54N2O7/c1-3-8-32(26-46)33-21-28(19-27-15-17-44-40(22-27)43-16-7-18-45)20-30-11-13-34(29-9-5-4-6-10-29)35-25-38(48)39(51-2)24-31(35)12-14-37(47)42(50)41(49)36(30)23-33/h4-6,9-10,15,22,24-25,28,30,32-34,36,42-46,48,50H,3,7-8,12,14,16-21,23,26H2,1-2H3/t28-,30+,32+,33+,34+,36-,42-/m0/s1
InChIKeyBCDHAAMXKGYJPI-IFRBHFMQSA-N
MW698.90 g/mol
LogP4.77
Rot. Bonds12

About (1R,4S,14S,16S,18R,20R)-7,14-dihydroxy-18-[(2S)-1-hydroxypentan-2-yl]-20-[[6-(3-hydroxypropylamino)-1,2-dihydropyridin-4-yl]methyl]-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)-7,14-dihydroxy-18-[(2S)-1-hydroxypentan-2-yl]-20-[[6-(3-hydroxypropylamino)-1,2-dihydropyridin-4-yl]methyl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione (PubChem CID 163119747) has the molecular formula C42H54N2O7 and a molecular weight of 698.90 g/mol. Its IUPAC name is (1R,4S,14S,16S,18R,20R)-7,14-dihydroxy-18-[(2S)-1-hydroxypentan-2-yl]-20-[[6-(3-hydroxypropylamino)-1,2-dihydropyridin-4-yl]methyl]-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)-7,14-dihydroxy-18-[(2S)-1-hydroxypentan-2-yl]-20-[[6-(3-hydroxypropylamino)-1,2-dihydropyridin-4-yl]methyl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
PubChem CID163119747
Molecular FormulaC42H54N2O7
Molecular Weight698.90 g/mol
Exact Mass698.39
IUPAC Name(1R,4S,14S,16S,18R,20R)-7,14-dihydroxy-18-[(2S)-1-hydroxypentan-2-yl]-20-[[6-(3-hydroxypropylamino)-1,2-dihydropyridin-4-yl]methyl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione
SMILESCCC[C@H](CO)[C@@H]1C[C@@H](CC2=CCNC(NCCCO)=C2)C[C@H]2C#C[C@H](c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)[C@H](O)C(=O)[C@H]2C1
InChIInChI=1S/C42H54N2O7/c1-3-8-32(26-46)33-21-28(19-27-15-17-44-40(22-27)43-16-7-18-45)20-30-11-13-34(29-9-5-4-6-10-29)35-25-38(48)39(51-2)24-31(35)12-14-37(47)42(50)41(49)36(30)23-33/h4-6,9-10,15,22,24-25,28,30,32-34,36,42-46,48,50H,3,7-8,12,14,16-21,23,26H2,1-2H3/t28-,30+,32+,33+,34+,36-,42-/m0/s1
InChIKeyBCDHAAMXKGYJPI-IFRBHFMQSA-N
XLogP4.77
TPSA148.35 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.90
LogP ≤ 54.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,4S,14S,16S,18R,20R)-7,14-dihydroxy-18-[(2S)-1-hydroxypentan-2-yl]-20-[[6-(3-hydroxypropylamino)-1,2-dihydropyridin-4-yl]methyl]-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)-7,14-dihydroxy-18-[(2S)-1-hydroxypentan-2-yl]-20-[[6-(3-hydroxypropylamino)-1,2-dihydropyridin-4-yl]methyl]-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)-7,14-dihydroxy-18-[(2S)-1-hydroxypentan-2-yl]-20-[[6-(3-hydroxypropylamino)-1,2-dihydropyridin-4-yl]methyl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione (CID 163119747) is (1R,4S,14S,16S,18R,20R)-7,14-dihydroxy-18-[(2S)-1-hydroxypentan-2-yl]-20-[[6-(3-hydroxypropylamino)-1,2-dihydropyridin-4-yl]methyl]-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)-7,14-dihydroxy-18-[(2S)-1-hydroxypentan-2-yl]-20-[[6-(3-hydroxypropylamino)-1,2-dihydropyridin-4-yl]methyl]-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)-7,14-dihydroxy-18-[(2S)-1-hydroxypentan-2-yl]-20-[[6-(3-hydroxypropylamino)-1,2-dihydropyridin-4-yl]methyl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione is CCC[C@H](CO)[C@@H]1C[C@@H](CC2=CCNC(NCCCO)=C2)C[C@H]2C#C[C@H](c3ccccc3)c3cc(O)c(OC)cc3CCC(=O)[C@H](O)C(=O)[C@H]2C1.
What is the InChIKey of (1R,4S,14S,16S,18R,20R)-7,14-dihydroxy-18-[(2S)-1-hydroxypentan-2-yl]-20-[[6-(3-hydroxypropylamino)-1,2-dihydropyridin-4-yl]methyl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione?
The InChIKey is BCDHAAMXKGYJPI-IFRBHFMQSA-N. The full InChI is InChI=1S/C42H54N2O7/c1-3-8-32(26-46)33-21-28(19-27-15-17-44-40(22-27)43-16-7-18-45)20-30-11-13-34(29-9-5-4-6-10-29)35-25-38(48)39(51-2)24-31(35)12-14-37(47)42(50)41(49)36(30)23-33/h4-6,9-10,15,22,24-25,28,30,32-34,36,42-46,48,50H,3,7-8,12,14,16-21,23,26H2,1-2H3/t28-,30+,32+,33+,34+,36-,42-/m0/s1.
What are the key properties of (1R,4S,14S,16S,18R,20R)-7,14-dihydroxy-18-[(2S)-1-hydroxypentan-2-yl]-20-[[6-(3-hydroxypropylamino)-1,2-dihydropyridin-4-yl]methyl]-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)-7,14-dihydroxy-18-[(2S)-1-hydroxypentan-2-yl]-20-[[6-(3-hydroxypropylamino)-1,2-dihydropyridin-4-yl]methyl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione has a molecular weight of 698.90 g/mol, XLogP of 4.77, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,14S,16S,18R,20R)-7,14-dihydroxy-18-[(2S)-1-hydroxypentan-2-yl]-20-[[6-(3-hydroxypropylamino)-1,2-dihydropyridin-4-yl]methyl]-8-methoxy-4-phenyltricyclo[14.5.0.05,10]henicosa-5,7,9-trien-2-yne-13,15-dione is sourced from PubChem (CID 163119747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).