[(1R,3R,6R,7R,8S,11S,12S,16R,19S,20R)-8,20-dihydroxy-3,11-dimethyl-6-[(3R)-3-methyl-6-phenylhexyl]-20-[2-(5-oxo-2H-furan-3-yl)ethyl]-17,18-diazapentacyclo[9.7.1.13,7.07,19.012,16]icos-4-en-1-yl] acetate

C41H58N2O6 — CID 162838423

IUPAC[(1R,3R,6R,7R,8S,11S,12S,16R,19S,20R)-8,20-dihydroxy-3,11-dimethyl-6-[(3R)-3-methyl-6-phenylhexyl]-20-[2-(5-oxo-2H-furan-3-yl)ethyl]-17,18-diazapentacyclo[9.7.1.13,7.07,19.012,16]icos-4-en-1-yl] acetate
SMILESCC(=O)O[C@@]12C[C@]3(C)C=C[C@@H](CC[C@H](C)CCCc4ccccc4)[C@@]4([C@@H](O)CC[C@@](C)([C@@H]5CCC[C@H]5NN1)[C@@H]42)[C@@]3(O)CCC1=CC(=O)OC1
InChIInChI=1S/C41H58N2O6/c1-27(10-8-13-29-11-6-5-7-12-29)16-17-31-19-21-37(3)26-39(49-28(2)44)36-38(4,32-14-9-15-33(32)42-43-39)22-20-34(45)41(31,36)40(37,47)23-18-30-24-35(46)48-25-30/h5-7,11-12,19,21,24,27,31-34,36,42-43,45,47H,8-10,13-18,20,22-23,25-26H2,1-4H3/t27-,31-,32-,33-,34+,36-,37+,38+,39-,40-,41+/m1/s1
InChIKeyCCBHUERHWPWXCK-GSJNPTNASA-N
MW674.92 g/mol
LogP6.32
Rot. Bonds11

About [(1R,3R,6R,7R,8S,11S,12S,16R,19S,20R)-8,20-dihydroxy-3,11-dimethyl-6-[(3R)-3-methyl-6-phenylhexyl]-20-[2-(5-oxo-2H-furan-3-yl)ethyl]-17,18-diazapentacyclo[9.7.1.13,7.07,19.012,16]icos-4-en-1-yl] acetate

[(1R,3R,6R,7R,8S,11S,12S,16R,19S,20R)-8,20-dihydroxy-3,11-dimethyl-6-[(3R)-3-methyl-6-phenylhexyl]-20-[2-(5-oxo-2H-furan-3-yl)ethyl]-17,18-diazapentacyclo[9.7.1.13,7.07,19.012,16]icos-4-en-1-yl] acetate (PubChem CID 162838423) has the molecular formula C41H58N2O6 and a molecular weight of 674.92 g/mol. Its IUPAC name is [(1R,3R,6R,7R,8S,11S,12S,16R,19S,20R)-8,20-dihydroxy-3,11-dimethyl-6-[(3R)-3-methyl-6-phenylhexyl]-20-[2-(5-oxo-2H-furan-3-yl)ethyl]-17,18-diazapentacyclo[9.7.1.13,7.07,19.012,16]icos-4-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,3R,6R,7R,8S,11S,12S,16R,19S,20R)-8,20-dihydroxy-3,11-dimethyl-6-[(3R)-3-methyl-6-phenylhexyl]-20-[2-(5-oxo-2H-furan-3-yl)ethyl]-17,18-diazapentacyclo[9.7.1.13,7.07,19.012,16]icos-4-en-1-yl] acetate
PubChem CID162838423
Molecular FormulaC41H58N2O6
Molecular Weight674.92 g/mol
Exact Mass674.43
IUPAC Name[(1R,3R,6R,7R,8S,11S,12S,16R,19S,20R)-8,20-dihydroxy-3,11-dimethyl-6-[(3R)-3-methyl-6-phenylhexyl]-20-[2-(5-oxo-2H-furan-3-yl)ethyl]-17,18-diazapentacyclo[9.7.1.13,7.07,19.012,16]icos-4-en-1-yl] acetate
SMILESCC(=O)O[C@@]12C[C@]3(C)C=C[C@@H](CC[C@H](C)CCCc4ccccc4)[C@@]4([C@@H](O)CC[C@@](C)([C@@H]5CCC[C@H]5NN1)[C@@H]42)[C@@]3(O)CCC1=CC(=O)OC1
InChIInChI=1S/C41H58N2O6/c1-27(10-8-13-29-11-6-5-7-12-29)16-17-31-19-21-37(3)26-39(49-28(2)44)36-38(4,32-14-9-15-33(32)42-43-39)22-20-34(45)41(31,36)40(37,47)23-18-30-24-35(46)48-25-30/h5-7,11-12,19,21,24,27,31-34,36,42-43,45,47H,8-10,13-18,20,22-23,25-26H2,1-4H3/t27-,31-,32-,33-,34+,36-,37+,38+,39-,40-,41+/m1/s1
InChIKeyCCBHUERHWPWXCK-GSJNPTNASA-N
XLogP6.32
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.92
LogP ≤ 56.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,3R,6R,7R,8S,11S,12S,16R,19S,20R)-8,20-dihydroxy-3,11-dimethyl-6-[(3R)-3-methyl-6-phenylhexyl]-20-[2-(5-oxo-2H-furan-3-yl)ethyl]-17,18-diazapentacyclo[9.7.1.13,7.07,19.012,16]icos-4-en-1-yl] acetate with MolForge

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Related Compounds

[6,8,20-trihydroxy-3,11-dimethyl-6-(3-methyl-6-phenylhexyl)-20-[2-(5-oxo-2H-furan-3-yl)ethyl]-14-pentyl-17,18-diazapentacyclo[9.7.1.13,7.07,19.012,16]icos-4-en-1-yl] acetate
CID 163080398
[(1R,2R,5R,7R,9R,12S,13R)-2,13-dihydroxy-5,9-dimethyl-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-[(1R,3R)-3-pentylcyclopentyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate
CID 162829370
[(1R,2R,5S,6S,7R,9R,12R,13R)-2,12,13-trihydroxy-5,9-dimethyl-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-spiro[4.5]decan-8-yl-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate
CID 163100977
[(1R,2S,5S,6S,7R,9R,12S,13R)-2,12,13-trihydroxy-5,9-dimethyl-5-[(2S,5S,7S,16R)-2-(3-methylbutyl)-16-(2-phenylethyl)trispiro[4.1.1.59.27.25]octadecan-12-yl]-12-[(3R)-3-methyl-6-phenylhexyl]-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-7-tricyclo[7.3.1.01,6]tridec-10-enyl] acetate
CID 162950305
12,14-dihydroxy-9,15-dimethyl-13-(4-methyl-7-phenylheptyl)-14-[2-(5-oxo-2H-furan-3-yl)ethyl]-6-pentyl-21-oxa-2,3-diazapentacyclo[11.8.1.11,15.04,8.09,22]tricos-16-yn-20-one
CID 162867751
(1S,3S,6R,7R,8R,9R)-3-cyclopentyl-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one
CID 162870018
(1R,2S,3S,6S,7R,8R,9R)-3-[(7R,9S)-dispiro[4.1.47.25]tridecan-9-yl]-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one
CID 162918034
(1S,2S,3S,6R,7S,8R,9R)-3-cyclohexyl-6,8-dihydroxy-7-[(1S,4R)-1-hydroxy-4-methyl-7-phenylheptyl]-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one
CID 163095003
15-cyclopentyl-10,12,25-trihydroxy-15,19-dimethyl-9-(2-methyl-5-phenylpentyl)-25-[2-(5-oxo-2H-furan-3-yl)ethyl]-24-oxapentacyclo[15.5.2.111,19.01,6.011,16]pentacosa-7,20-diyn-23-one
CID 162836570
15-cyclohexyl-10,12,25-trihydroxy-15,19-dimethyl-9-(2-methyl-5-phenylpentyl)-25-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[24-oxapentacyclo[15.5.2.111,19.01,6.011,16]pentacos-7-en-20-yne-5,1'-cyclopentane]-23-one
CID 162836482
3'-benzyl-3-cyclopentyl-6,8-dihydroxy-7-(1-hydroxy-4-methyl-7-phenylheptyl)-3,9-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[15-oxatricyclo[7.6.1.02,7]hexadec-10-yne-13,1'-cyclohexane]-14-one
CID 162823509
(1R,2S,3S,6R,7R,8R,9R)-6,8-dihydroxy-3,9-dimethyl-7-[(4R)-4-methyl-7-phenylheptyl]-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-3-[(1R,3R)-3-pentylcyclopentyl]-15-oxatricyclo[7.6.1.02,7]hexadec-10-yn-14-one
CID 163084136

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,6R,7R,8S,11S,12S,16R,19S,20R)-8,20-dihydroxy-3,11-dimethyl-6-[(3R)-3-methyl-6-phenylhexyl]-20-[2-(5-oxo-2H-furan-3-yl)ethyl]-17,18-diazapentacyclo[9.7.1.13,7.07,19.012,16]icos-4-en-1-yl] acetate?
The IUPAC name of [(1R,3R,6R,7R,8S,11S,12S,16R,19S,20R)-8,20-dihydroxy-3,11-dimethyl-6-[(3R)-3-methyl-6-phenylhexyl]-20-[2-(5-oxo-2H-furan-3-yl)ethyl]-17,18-diazapentacyclo[9.7.1.13,7.07,19.012,16]icos-4-en-1-yl] acetate (CID 162838423) is [(1R,3R,6R,7R,8S,11S,12S,16R,19S,20R)-8,20-dihydroxy-3,11-dimethyl-6-[(3R)-3-methyl-6-phenylhexyl]-20-[2-(5-oxo-2H-furan-3-yl)ethyl]-17,18-diazapentacyclo[9.7.1.13,7.07,19.012,16]icos-4-en-1-yl] acetate.
What is the SMILES notation for [(1R,3R,6R,7R,8S,11S,12S,16R,19S,20R)-8,20-dihydroxy-3,11-dimethyl-6-[(3R)-3-methyl-6-phenylhexyl]-20-[2-(5-oxo-2H-furan-3-yl)ethyl]-17,18-diazapentacyclo[9.7.1.13,7.07,19.012,16]icos-4-en-1-yl] acetate?
The canonical SMILES for [(1R,3R,6R,7R,8S,11S,12S,16R,19S,20R)-8,20-dihydroxy-3,11-dimethyl-6-[(3R)-3-methyl-6-phenylhexyl]-20-[2-(5-oxo-2H-furan-3-yl)ethyl]-17,18-diazapentacyclo[9.7.1.13,7.07,19.012,16]icos-4-en-1-yl] acetate is CC(=O)O[C@@]12C[C@]3(C)C=C[C@@H](CC[C@H](C)CCCc4ccccc4)[C@@]4([C@@H](O)CC[C@@](C)([C@@H]5CCC[C@H]5NN1)[C@@H]42)[C@@]3(O)CCC1=CC(=O)OC1.
What is the InChIKey of [(1R,3R,6R,7R,8S,11S,12S,16R,19S,20R)-8,20-dihydroxy-3,11-dimethyl-6-[(3R)-3-methyl-6-phenylhexyl]-20-[2-(5-oxo-2H-furan-3-yl)ethyl]-17,18-diazapentacyclo[9.7.1.13,7.07,19.012,16]icos-4-en-1-yl] acetate?
The InChIKey is CCBHUERHWPWXCK-GSJNPTNASA-N. The full InChI is InChI=1S/C41H58N2O6/c1-27(10-8-13-29-11-6-5-7-12-29)16-17-31-19-21-37(3)26-39(49-28(2)44)36-38(4,32-14-9-15-33(32)42-43-39)22-20-34(45)41(31,36)40(37,47)23-18-30-24-35(46)48-25-30/h5-7,11-12,19,21,24,27,31-34,36,42-43,45,47H,8-10,13-18,20,22-23,25-26H2,1-4H3/t27-,31-,32-,33-,34+,36-,37+,38+,39-,40-,41+/m1/s1.
What are the key properties of [(1R,3R,6R,7R,8S,11S,12S,16R,19S,20R)-8,20-dihydroxy-3,11-dimethyl-6-[(3R)-3-methyl-6-phenylhexyl]-20-[2-(5-oxo-2H-furan-3-yl)ethyl]-17,18-diazapentacyclo[9.7.1.13,7.07,19.012,16]icos-4-en-1-yl] acetate?
[(1R,3R,6R,7R,8S,11S,12S,16R,19S,20R)-8,20-dihydroxy-3,11-dimethyl-6-[(3R)-3-methyl-6-phenylhexyl]-20-[2-(5-oxo-2H-furan-3-yl)ethyl]-17,18-diazapentacyclo[9.7.1.13,7.07,19.012,16]icos-4-en-1-yl] acetate has a molecular weight of 674.92 g/mol, XLogP of 6.32, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,6R,7R,8S,11S,12S,16R,19S,20R)-8,20-dihydroxy-3,11-dimethyl-6-[(3R)-3-methyl-6-phenylhexyl]-20-[2-(5-oxo-2H-furan-3-yl)ethyl]-17,18-diazapentacyclo[9.7.1.13,7.07,19.012,16]icos-4-en-1-yl] acetate is sourced from PubChem (CID 162838423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).