(113C)methyl (1R,13R,17R,28R,30S)-4-chloro-5,7,12,18,22,25-hexahydroxy-30-(113C)methyl-9,20,27-trioxo-14,29-dioxaoctacyclo[15.10.3.01,19.03,16.06,15.08,13.021,26.028,30]triaconta-3(16),4,6(15),7,21,23,25-heptaene-13-carboxylate

C31H25ClO13 — CID 10011726

IUPAC(113C)methyl (1R,13R,17R,28R,30S)-4-chloro-5,7,12,18,22,25-hexahydroxy-30-(113C)methyl-9,20,27-trioxo-14,29-dioxaoctacyclo[15.10.3.01,19.03,16.06,15.08,13.021,26.028,30]triaconta-3(16),4,6(15),7,21,23,25-heptaene-13-carboxylate
SMILES[13CH3]O[13C](=O)[13C@@]12O[13c]3[13c]([13c](O)[13c](Cl)[13c]4[13c]3[13C@@H]3[13CH](O)[13CH]5[13C](=O)[13c]6[13c](O)[13cH][13cH][13c](O)[13c]6[13C](=O)[13C@@]5([13CH2]4)[13C@H]4O[13C@@]34[13CH3])[13C](O)=[13C]1[13C](=O)[13CH2][13CH2][13CH]2O
InChIInChI=1S/C31H25ClO13/c1-29-18-13-8(7-30(27(29)45-29)19(24(18)40)21(37)14-9(33)3-4-10(34)15(14)26(30)41)20(32)23(39)16-22(38)17-11(35)5-6-12(36)31(17,28(42)43-2)44-25(13)16/h3-4,12,18-19,24,27,33-34,36,38-40H,5-7H2,1-2H3/t12?,18-,19?,24?,27+,29+,30+,31+/m1/s1/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,14+1,15+1,16+1,17+1,18+1,19+1,20+1,21+1,22+1,23+1,24+1,25+1,26+1,27+1,28+1,29+1,30+1,31+1
InChIKeyIYBSLISQZCKKTN-LVVQSZJYSA-N
MW671.74 g/mol
LogP1.61
Rot. Bonds1

About (113C)methyl (1R,13R,17R,28R,30S)-4-chloro-5,7,12,18,22,25-hexahydroxy-30-(113C)methyl-9,20,27-trioxo-14,29-dioxaoctacyclo[15.10.3.01,19.03,16.06,15.08,13.021,26.028,30]triaconta-3(16),4,6(15),7,21,23,25-heptaene-13-carboxylate

(113C)methyl (1R,13R,17R,28R,30S)-4-chloro-5,7,12,18,22,25-hexahydroxy-30-(113C)methyl-9,20,27-trioxo-14,29-dioxaoctacyclo[15.10.3.01,19.03,16.06,15.08,13.021,26.028,30]triaconta-3(16),4,6(15),7,21,23,25-heptaene-13-carboxylate (PubChem CID 10011726) has the molecular formula C31H25ClO13 and a molecular weight of 671.74 g/mol. Its IUPAC name is (113C)methyl (1R,13R,17R,28R,30S)-4-chloro-5,7,12,18,22,25-hexahydroxy-30-(113C)methyl-9,20,27-trioxo-14,29-dioxaoctacyclo[15.10.3.01,19.03,16.06,15.08,13.021,26.028,30]triaconta-3(16),4,6(15),7,21,23,25-heptaene-13-carboxylate.

Molecular Properties

Compound Name(113C)methyl (1R,13R,17R,28R,30S)-4-chloro-5,7,12,18,22,25-hexahydroxy-30-(113C)methyl-9,20,27-trioxo-14,29-dioxaoctacyclo[15.10.3.01,19.03,16.06,15.08,13.021,26.028,30]triaconta-3(16),4,6(15),7,21,23,25-heptaene-13-carboxylate
PubChem CID10011726
Molecular FormulaC31H25ClO13
Molecular Weight671.74 g/mol
Exact Mass671.20
IUPAC Name(113C)methyl (1R,13R,17R,28R,30S)-4-chloro-5,7,12,18,22,25-hexahydroxy-30-(113C)methyl-9,20,27-trioxo-14,29-dioxaoctacyclo[15.10.3.01,19.03,16.06,15.08,13.021,26.028,30]triaconta-3(16),4,6(15),7,21,23,25-heptaene-13-carboxylate
SMILES[13CH3]O[13C](=O)[13C@@]12O[13c]3[13c]([13c](O)[13c](Cl)[13c]4[13c]3[13C@@H]3[13CH](O)[13CH]5[13C](=O)[13c]6[13c](O)[13cH][13cH][13c](O)[13c]6[13C](=O)[13C@@]5([13CH2]4)[13C@H]4O[13C@@]34[13CH3])[13C](O)=[13C]1[13C](=O)[13CH2][13CH2][13CH]2O
InChIInChI=1S/C31H25ClO13/c1-29-18-13-8(7-30(27(29)45-29)19(24(18)40)21(37)14-9(33)3-4-10(34)15(14)26(30)41)20(32)23(39)16-22(38)17-11(35)5-6-12(36)31(17,28(42)43-2)44-25(13)16/h3-4,12,18-19,24,27,33-34,36,38-40H,5-7H2,1-2H3/t12?,18-,19?,24?,27+,29+,30+,31+/m1/s1/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,14+1,15+1,16+1,17+1,18+1,19+1,20+1,21+1,22+1,23+1,24+1,25+1,26+1,27+1,28+1,29+1,30+1,31+1
InChIKeyIYBSLISQZCKKTN-LVVQSZJYSA-N
XLogP1.61
TPSA220.65 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500671.74
LogP ≤ 51.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (113C)methyl (1R,13R,17R,28R,30S)-4-chloro-5,7,12,18,22,25-hexahydroxy-30-(113C)methyl-9,20,27-trioxo-14,29-dioxaoctacyclo[15.10.3.01,19.03,16.06,15.08,13.021,26.028,30]triaconta-3(16),4,6(15),7,21,23,25-heptaene-13-carboxylate with MolForge

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Related Compounds

methyl (7S,8R)-4-chloro-8,13,15,20,22,25-hexahydroxy-30-(hydroxymethyl)-11,18,27-trioxo-6,29-dioxaoctacyclo[15.10.3.01,19.03,16.05,14.07,12.021,26.028,30]triaconta-3(16),4,12,14,19,21,23,25-octaene-7-carboxylate
CID 11981299
methyl (4R,4aR)-5-[(5R,10aR)-1,5-dihydroxy-8-methoxy-10a-methoxycarbonyl-9-oxo-6,7-dihydro-5H-xanthen-4-yl]-4,8-dihydroxy-1-methoxy-9-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
CID 132553485
methyl (3R,4S,4aS)-5-[(5R,6S,10aR)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
CID 162871828
methyl (4S,4aR)-4-acetyloxy-7-[(5S,6S,10aR)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-8,9-dihydroxy-6-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
CID 162844344
methyl (3S)-4,8,9-trihydroxy-3-methyl-1-oxo-7-[(6R)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-3,4-dihydro-2H-xanthene-4a-carboxylate
CID 5321207
methyl (3S,4S,4aS)-7-[(5S,6R,10aS)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
CID 101306820
methyl 4,8,9-trihydroxy-3-methyl-1-oxo-7-(1,5,8,9-tetrahydroxy-10a-methoxycarbonyl-6-methyl-5,6,7,9-tetrahydroxanthen-2-yl)-3,4-dihydro-2H-xanthene-4a-carboxylate
CID 75223386
methyl (3S,4R,4aR)-7-[(5S,6S,8S,8aR,10aS)-1,5,8,8a-tetrahydroxy-10a-methoxycarbonyl-6-methyl-9-oxo-5,6,7,8-tetrahydroxanthen-2-yl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
CID 162860143
(4aR,5S,5aR,6R,12aR)-7-amino-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647415
methyl (3S,4R,4aR)-6-[3-(3,6-dihydroxy-2-methoxycarbonyl-4-methylbenzoyl)-2,4-dihydroxyphenyl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
CID 156581604
7-amino-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54677109
methyl N-[2-[(6aS,10R,10aR,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,7-trihydroxy-6a-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-2-oxoethyl]-N-cyclopropylcarbamate
CID 118554348

Frequently Asked Questions

What is the IUPAC name of (113C)methyl (1R,13R,17R,28R,30S)-4-chloro-5,7,12,18,22,25-hexahydroxy-30-(113C)methyl-9,20,27-trioxo-14,29-dioxaoctacyclo[15.10.3.01,19.03,16.06,15.08,13.021,26.028,30]triaconta-3(16),4,6(15),7,21,23,25-heptaene-13-carboxylate?
The IUPAC name of (113C)methyl (1R,13R,17R,28R,30S)-4-chloro-5,7,12,18,22,25-hexahydroxy-30-(113C)methyl-9,20,27-trioxo-14,29-dioxaoctacyclo[15.10.3.01,19.03,16.06,15.08,13.021,26.028,30]triaconta-3(16),4,6(15),7,21,23,25-heptaene-13-carboxylate (CID 10011726) is (113C)methyl (1R,13R,17R,28R,30S)-4-chloro-5,7,12,18,22,25-hexahydroxy-30-(113C)methyl-9,20,27-trioxo-14,29-dioxaoctacyclo[15.10.3.01,19.03,16.06,15.08,13.021,26.028,30]triaconta-3(16),4,6(15),7,21,23,25-heptaene-13-carboxylate.
What is the SMILES notation for (113C)methyl (1R,13R,17R,28R,30S)-4-chloro-5,7,12,18,22,25-hexahydroxy-30-(113C)methyl-9,20,27-trioxo-14,29-dioxaoctacyclo[15.10.3.01,19.03,16.06,15.08,13.021,26.028,30]triaconta-3(16),4,6(15),7,21,23,25-heptaene-13-carboxylate?
The canonical SMILES for (113C)methyl (1R,13R,17R,28R,30S)-4-chloro-5,7,12,18,22,25-hexahydroxy-30-(113C)methyl-9,20,27-trioxo-14,29-dioxaoctacyclo[15.10.3.01,19.03,16.06,15.08,13.021,26.028,30]triaconta-3(16),4,6(15),7,21,23,25-heptaene-13-carboxylate is [13CH3]O[13C](=O)[13C@@]12O[13c]3[13c]([13c](O)[13c](Cl)[13c]4[13c]3[13C@@H]3[13CH](O)[13CH]5[13C](=O)[13c]6[13c](O)[13cH][13cH][13c](O)[13c]6[13C](=O)[13C@@]5([13CH2]4)[13C@H]4O[13C@@]34[13CH3])[13C](O)=[13C]1[13C](=O)[13CH2][13CH2][13CH]2O.
What is the InChIKey of (113C)methyl (1R,13R,17R,28R,30S)-4-chloro-5,7,12,18,22,25-hexahydroxy-30-(113C)methyl-9,20,27-trioxo-14,29-dioxaoctacyclo[15.10.3.01,19.03,16.06,15.08,13.021,26.028,30]triaconta-3(16),4,6(15),7,21,23,25-heptaene-13-carboxylate?
The InChIKey is IYBSLISQZCKKTN-LVVQSZJYSA-N. The full InChI is InChI=1S/C31H25ClO13/c1-29-18-13-8(7-30(27(29)45-29)19(24(18)40)21(37)14-9(33)3-4-10(34)15(14)26(30)41)20(32)23(39)16-22(38)17-11(35)5-6-12(36)31(17,28(42)43-2)44-25(13)16/h3-4,12,18-19,24,27,33-34,36,38-40H,5-7H2,1-2H3/t12?,18-,19?,24?,27+,29+,30+,31+/m1/s1/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,14+1,15+1,16+1,17+1,18+1,19+1,20+1,21+1,22+1,23+1,24+1,25+1,26+1,27+1,28+1,29+1,30+1,31+1.
What are the key properties of (113C)methyl (1R,13R,17R,28R,30S)-4-chloro-5,7,12,18,22,25-hexahydroxy-30-(113C)methyl-9,20,27-trioxo-14,29-dioxaoctacyclo[15.10.3.01,19.03,16.06,15.08,13.021,26.028,30]triaconta-3(16),4,6(15),7,21,23,25-heptaene-13-carboxylate?
(113C)methyl (1R,13R,17R,28R,30S)-4-chloro-5,7,12,18,22,25-hexahydroxy-30-(113C)methyl-9,20,27-trioxo-14,29-dioxaoctacyclo[15.10.3.01,19.03,16.06,15.08,13.021,26.028,30]triaconta-3(16),4,6(15),7,21,23,25-heptaene-13-carboxylate has a molecular weight of 671.74 g/mol, XLogP of 1.61, 1 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (113C)methyl (1R,13R,17R,28R,30S)-4-chloro-5,7,12,18,22,25-hexahydroxy-30-(113C)methyl-9,20,27-trioxo-14,29-dioxaoctacyclo[15.10.3.01,19.03,16.06,15.08,13.021,26.028,30]triaconta-3(16),4,6(15),7,21,23,25-heptaene-13-carboxylate is sourced from PubChem (CID 10011726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).