10-hydroxy-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-[(3R)-8-hydroxy-1-oxo-3-propyl-6-[tri(propan-2-yl)silyloxymethyl]-3,4-dihydroisochromen-7-yl]-7-methoxy-11-oxo-[1,3]dioxolo[4,5-a]xanthene-8-carboxamide

C43H55NO12Si — CID 101408448

IUPAC10-hydroxy-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-[(3R)-8-hydroxy-1-oxo-3-propyl-6-[tri(propan-2-yl)silyloxymethyl]-3,4-dihydroisochromen-7-yl]-7-methoxy-11-oxo-[1,3]dioxolo[4,5-a]xanthene-8-carboxamide
SMILESCCC[C@@H]1Cc2cc(CO[Si](C(C)C)(C(C)C)C(C)C)c(-c3c(C(=O)N[C@@H](CO)C(C)C)c(OC)c4oc5ccc6c(c5c(=O)c4c3O)OCO6)c(O)c2C(=O)O1
InChIInChI=1S/C43H55NO12Si/c1-11-12-26-16-24-15-25(18-54-57(21(4)5,22(6)7)23(8)9)30(36(46)31(24)43(50)55-26)33-34(42(49)44-27(17-45)20(2)3)40(51-10)41-35(38(33)48)37(47)32-28(56-41)13-14-29-39(32)53-19-52-29/h13-15,20-23,26-27,45-46,48H,11-12,16-19H2,1-10H3,(H,44,49)/t26-,27+/m1/s1
InChIKeyBRILNTLSEAEYBE-SXOMAYOGSA-N
MW805.99 g/mol
LogP8.08
Rot. Bonds14

About 10-hydroxy-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-[(3R)-8-hydroxy-1-oxo-3-propyl-6-[tri(propan-2-yl)silyloxymethyl]-3,4-dihydroisochromen-7-yl]-7-methoxy-11-oxo-[1,3]dioxolo[4,5-a]xanthene-8-carboxamide

10-hydroxy-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-[(3R)-8-hydroxy-1-oxo-3-propyl-6-[tri(propan-2-yl)silyloxymethyl]-3,4-dihydroisochromen-7-yl]-7-methoxy-11-oxo-[1,3]dioxolo[4,5-a]xanthene-8-carboxamide (PubChem CID 101408448) has the molecular formula C43H55NO12Si and a molecular weight of 805.99 g/mol. Its IUPAC name is 10-hydroxy-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-[(3R)-8-hydroxy-1-oxo-3-propyl-6-[tri(propan-2-yl)silyloxymethyl]-3,4-dihydroisochromen-7-yl]-7-methoxy-11-oxo-[1,3]dioxolo[4,5-a]xanthene-8-carboxamide.

Molecular Properties

Compound Name10-hydroxy-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-[(3R)-8-hydroxy-1-oxo-3-propyl-6-[tri(propan-2-yl)silyloxymethyl]-3,4-dihydroisochromen-7-yl]-7-methoxy-11-oxo-[1,3]dioxolo[4,5-a]xanthene-8-carboxamide
PubChem CID101408448
Molecular FormulaC43H55NO12Si
Molecular Weight805.99 g/mol
Exact Mass805.35
IUPAC Name10-hydroxy-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-[(3R)-8-hydroxy-1-oxo-3-propyl-6-[tri(propan-2-yl)silyloxymethyl]-3,4-dihydroisochromen-7-yl]-7-methoxy-11-oxo-[1,3]dioxolo[4,5-a]xanthene-8-carboxamide
SMILESCCC[C@@H]1Cc2cc(CO[Si](C(C)C)(C(C)C)C(C)C)c(-c3c(C(=O)N[C@@H](CO)C(C)C)c(OC)c4oc5ccc6c(c5c(=O)c4c3O)OCO6)c(O)c2C(=O)O1
InChIInChI=1S/C43H55NO12Si/c1-11-12-26-16-24-15-25(18-54-57(21(4)5,22(6)7)23(8)9)30(36(46)31(24)43(50)55-26)33-34(42(49)44-27(17-45)20(2)3)40(51-10)41-35(38(33)48)37(47)32-28(56-41)13-14-29-39(32)53-19-52-29/h13-15,20-23,26-27,45-46,48H,11-12,16-19H2,1-10H3,(H,44,49)/t26-,27+/m1/s1
InChIKeyBRILNTLSEAEYBE-SXOMAYOGSA-N
XLogP8.08
TPSA183.22 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.99
LogP ≤ 58.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 10-hydroxy-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-[(3R)-8-hydroxy-1-oxo-3-propyl-6-[tri(propan-2-yl)silyloxymethyl]-3,4-dihydroisochromen-7-yl]-7-methoxy-11-oxo-[1,3]dioxolo[4,5-a]xanthene-8-carboxamide with MolForge

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Related Compounds

(12S,13R)-3,12,13,21,22,26-hexahydroxy-15-methoxy-7-propyl-6,17-dioxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18(23),19,21,25-nonaene-5,24-dione
CID 102470959
(12S,13S)-3,12,13,21,22,26-hexahydroxy-15-methoxy-7-propyl-6,17-dioxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18(23),19,21,25-nonaene-5,24-dione
CID 102470958
9-[(3R)-6-formyl-1-oxo-8-phenylmethoxy-3-propyl-3,4-dihydroisochromen-7-yl]-7-methoxy-10-phenylmethoxy-11H-[1,3]dioxolo[4,5-a]xanthene-8-carbaldehyde
CID 42642937
(18S,19S,24R)-18,19-dihydroxy-16-methoxy-2,28-bis(phenylmethoxy)-24-propyl-7,9,14,25-tetraoxaheptacyclo[15.12.0.03,15.05,13.06,10.020,29.022,27]nonacosa-1,3(15),5(13),6(10),11,16,20(29),21,27-nonaen-26-one
CID 42642973
3,12,13,22,26-pentahydroxy-19-[4-hydroxy-5-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-15-methoxy-7-propyl-6,17-dioxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18,20,22,25-nonaene-5,24-dione
CID 163019978
7-methoxy-6-[4-methoxy-6-[tri(propan-2-yl)silyloxymethyl]-1,3-benzodioxol-5-yl]-1,3-benzodioxole-5-carbaldehyde
CID 25034229
8-hydroxy-3-(2-hydroxypentyl)-6,7-dimethoxy-3,4-dihydroisochromen-1-one
CID 73088469
3-[(3R)-8-hydroxy-7-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid
CID 146683008
dimethyl 5,21-bis[(2R)-2-benzoyloxypropyl]-6,9,17,20-tetramethoxy-7,19-bis[tri(propan-2-yl)silyloxy]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene-10,16-dicarboxylate
CID 45102463
(3R)-3-[(4S)-4-hydroxypentyl]-8-methoxy-3,4-dihydroisochromen-1-one
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N-(1-hydroxy-3-methylbutan-2-yl)-6-oxo-1-propylpyridazine-3-carboxamide
CID 79253183
(3R)-7-butyl-6,8-dihydroxy-3-pentyl-3,4-dihydroisochromen-1-one
CID 11012219

Frequently Asked Questions

What is the IUPAC name of 10-hydroxy-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-[(3R)-8-hydroxy-1-oxo-3-propyl-6-[tri(propan-2-yl)silyloxymethyl]-3,4-dihydroisochromen-7-yl]-7-methoxy-11-oxo-[1,3]dioxolo[4,5-a]xanthene-8-carboxamide?
The IUPAC name of 10-hydroxy-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-[(3R)-8-hydroxy-1-oxo-3-propyl-6-[tri(propan-2-yl)silyloxymethyl]-3,4-dihydroisochromen-7-yl]-7-methoxy-11-oxo-[1,3]dioxolo[4,5-a]xanthene-8-carboxamide (CID 101408448) is 10-hydroxy-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-[(3R)-8-hydroxy-1-oxo-3-propyl-6-[tri(propan-2-yl)silyloxymethyl]-3,4-dihydroisochromen-7-yl]-7-methoxy-11-oxo-[1,3]dioxolo[4,5-a]xanthene-8-carboxamide.
What is the SMILES notation for 10-hydroxy-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-[(3R)-8-hydroxy-1-oxo-3-propyl-6-[tri(propan-2-yl)silyloxymethyl]-3,4-dihydroisochromen-7-yl]-7-methoxy-11-oxo-[1,3]dioxolo[4,5-a]xanthene-8-carboxamide?
The canonical SMILES for 10-hydroxy-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-[(3R)-8-hydroxy-1-oxo-3-propyl-6-[tri(propan-2-yl)silyloxymethyl]-3,4-dihydroisochromen-7-yl]-7-methoxy-11-oxo-[1,3]dioxolo[4,5-a]xanthene-8-carboxamide is CCC[C@@H]1Cc2cc(CO[Si](C(C)C)(C(C)C)C(C)C)c(-c3c(C(=O)N[C@@H](CO)C(C)C)c(OC)c4oc5ccc6c(c5c(=O)c4c3O)OCO6)c(O)c2C(=O)O1.
What is the InChIKey of 10-hydroxy-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-[(3R)-8-hydroxy-1-oxo-3-propyl-6-[tri(propan-2-yl)silyloxymethyl]-3,4-dihydroisochromen-7-yl]-7-methoxy-11-oxo-[1,3]dioxolo[4,5-a]xanthene-8-carboxamide?
The InChIKey is BRILNTLSEAEYBE-SXOMAYOGSA-N. The full InChI is InChI=1S/C43H55NO12Si/c1-11-12-26-16-24-15-25(18-54-57(21(4)5,22(6)7)23(8)9)30(36(46)31(24)43(50)55-26)33-34(42(49)44-27(17-45)20(2)3)40(51-10)41-35(38(33)48)37(47)32-28(56-41)13-14-29-39(32)53-19-52-29/h13-15,20-23,26-27,45-46,48H,11-12,16-19H2,1-10H3,(H,44,49)/t26-,27+/m1/s1.
What are the key properties of 10-hydroxy-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-[(3R)-8-hydroxy-1-oxo-3-propyl-6-[tri(propan-2-yl)silyloxymethyl]-3,4-dihydroisochromen-7-yl]-7-methoxy-11-oxo-[1,3]dioxolo[4,5-a]xanthene-8-carboxamide?
10-hydroxy-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-[(3R)-8-hydroxy-1-oxo-3-propyl-6-[tri(propan-2-yl)silyloxymethyl]-3,4-dihydroisochromen-7-yl]-7-methoxy-11-oxo-[1,3]dioxolo[4,5-a]xanthene-8-carboxamide has a molecular weight of 805.99 g/mol, XLogP of 8.08, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hydroxy-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-9-[(3R)-8-hydroxy-1-oxo-3-propyl-6-[tri(propan-2-yl)silyloxymethyl]-3,4-dihydroisochromen-7-yl]-7-methoxy-11-oxo-[1,3]dioxolo[4,5-a]xanthene-8-carboxamide is sourced from PubChem (CID 101408448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).