[(1R,2S,5S,6R,9S,10S,13R,15S,18S)-13-hydroxy-18-methoxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] 3,5-dinitrobenzoate

C31H36N2O11 — CID 124919717

IUPAC[(1R,2S,5S,6R,9S,10S,13R,15S,18S)-13-hydroxy-18-methoxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] 3,5-dinitrobenzoate
SMILESCO[C@H]1O[C@]23CC[C@@]4(O)C[C@@H](OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CC[C@]14[C@@H]2CC[C@@]1(C)[C@H](C2=CC(=O)OC2)CC[C@@H]13
InChIInChI=1S/C31H36N2O11/c1-28-7-6-24-30-8-5-21(43-26(35)17-11-19(32(37)38)14-20(12-17)33(39)40)15-29(30,36)9-10-31(24,44-27(30)41-2)23(28)4-3-22(28)18-13-25(34)42-16-18/h11-14,21-24,27,36H,3-10,15-16H2,1-2H3/t21-,22-,23-,24-,27-,28-,29+,30-,31-/m0/s1
InChIKeyLVPSFFFJUAEDQD-UXHBMNASSA-N
MW612.63 g/mol
LogP4.39
Rot. Bonds6

About [(1R,2S,5S,6R,9S,10S,13R,15S,18S)-13-hydroxy-18-methoxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] 3,5-dinitrobenzoate

[(1R,2S,5S,6R,9S,10S,13R,15S,18S)-13-hydroxy-18-methoxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] 3,5-dinitrobenzoate (PubChem CID 124919717) has the molecular formula C31H36N2O11 and a molecular weight of 612.63 g/mol. Its IUPAC name is [(1R,2S,5S,6R,9S,10S,13R,15S,18S)-13-hydroxy-18-methoxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(1R,2S,5S,6R,9S,10S,13R,15S,18S)-13-hydroxy-18-methoxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] 3,5-dinitrobenzoate
PubChem CID124919717
Molecular FormulaC31H36N2O11
Molecular Weight612.63 g/mol
Exact Mass612.23
IUPAC Name[(1R,2S,5S,6R,9S,10S,13R,15S,18S)-13-hydroxy-18-methoxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] 3,5-dinitrobenzoate
SMILESCO[C@H]1O[C@]23CC[C@@]4(O)C[C@@H](OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CC[C@]14[C@@H]2CC[C@@]1(C)[C@H](C2=CC(=O)OC2)CC[C@@H]13
InChIInChI=1S/C31H36N2O11/c1-28-7-6-24-30-8-5-21(43-26(35)17-11-19(32(37)38)14-20(12-17)33(39)40)15-29(30,36)9-10-31(24,44-27(30)41-2)23(28)4-3-22(28)18-13-25(34)42-16-18/h11-14,21-24,27,36H,3-10,15-16H2,1-2H3/t21-,22-,23-,24-,27-,28-,29+,30-,31-/m0/s1
InChIKeyLVPSFFFJUAEDQD-UXHBMNASSA-N
XLogP4.39
TPSA177.57 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.63
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1R,2S,5S,6R,9S,10S,13R,15S,18S)-13-hydroxy-18-methoxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] 3,5-dinitrobenzoate with MolForge

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Related Compounds

[13-hydroxy-18-methoxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] acetate
CID 5073665
[(1R,2S,5R,6R,9S,10S,13R,15S,18R)-13,18-dihydroxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] acetate
CID 124920502
[(1R,2S,5R,6R,9S,10S,13R,15S,18S)-13,15-dihydroxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-18-yl] acetate
CID 125031830
(1R,2S,5S,6R,9S,10S,13R,18R)-13-hydroxy-6-(2-hydroxyacetyl)-18-methoxy-5-methyl-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-one
CID 124911206
3-[(3S,5R,9R,10S,13R,14R,17S)-3,8-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 71307371
methyl (3S,5R,8R,9S,10S,13R,14R,17S)-3-benzoyloxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate
CID 125030573
[(1S,2R,5R,7R,9S,11S,12S,16S)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate
CID 99576945
[(7R,9S)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] 3,5-dinitrobenzoate
CID 45044585
[(3S,5S,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] nitrate
CID 40571880
[(1R,2R,5S,6R,9R,10S,13R,15S,16R,20R)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-17,19-dioxo-18-oxahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] 3,5-dinitrobenzoate
CID 125030521
[(3R,5S,8R,10S,12S,13R,14R,17S)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate
CID 162888917
[(3S,5S,8S,9S,10S,12S,13R,14R,17S)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate
CID 162888919

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S,6R,9S,10S,13R,15S,18S)-13-hydroxy-18-methoxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] 3,5-dinitrobenzoate?
The IUPAC name of [(1R,2S,5S,6R,9S,10S,13R,15S,18S)-13-hydroxy-18-methoxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] 3,5-dinitrobenzoate (CID 124919717) is [(1R,2S,5S,6R,9S,10S,13R,15S,18S)-13-hydroxy-18-methoxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] 3,5-dinitrobenzoate.
What is the SMILES notation for [(1R,2S,5S,6R,9S,10S,13R,15S,18S)-13-hydroxy-18-methoxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] 3,5-dinitrobenzoate?
The canonical SMILES for [(1R,2S,5S,6R,9S,10S,13R,15S,18S)-13-hydroxy-18-methoxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] 3,5-dinitrobenzoate is CO[C@H]1O[C@]23CC[C@@]4(O)C[C@@H](OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CC[C@]14[C@@H]2CC[C@@]1(C)[C@H](C2=CC(=O)OC2)CC[C@@H]13.
What is the InChIKey of [(1R,2S,5S,6R,9S,10S,13R,15S,18S)-13-hydroxy-18-methoxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] 3,5-dinitrobenzoate?
The InChIKey is LVPSFFFJUAEDQD-UXHBMNASSA-N. The full InChI is InChI=1S/C31H36N2O11/c1-28-7-6-24-30-8-5-21(43-26(35)17-11-19(32(37)38)14-20(12-17)33(39)40)15-29(30,36)9-10-31(24,44-27(30)41-2)23(28)4-3-22(28)18-13-25(34)42-16-18/h11-14,21-24,27,36H,3-10,15-16H2,1-2H3/t21-,22-,23-,24-,27-,28-,29+,30-,31-/m0/s1.
What are the key properties of [(1R,2S,5S,6R,9S,10S,13R,15S,18S)-13-hydroxy-18-methoxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] 3,5-dinitrobenzoate?
[(1R,2S,5S,6R,9S,10S,13R,15S,18S)-13-hydroxy-18-methoxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] 3,5-dinitrobenzoate has a molecular weight of 612.63 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S,6R,9S,10S,13R,15S,18S)-13-hydroxy-18-methoxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] 3,5-dinitrobenzoate is sourced from PubChem (CID 124919717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).