(3R)-4-[(6R,8S,13S)-1-acetyloxy-10,15,20,22-tetrahydroxy-6-(2-methoxy-2-oxoethyl)-8-methyl-12,17,18-trioxo-7-oxahexacyclo[11.10.1.02,11.04,9.014,23.016,21]tetracosa-2(11),3,9,14(23),15,19,21-heptaen-19-yl]-3-hydroxybutanoic acid

C33H30O15 — CID 163059556

IUPAC(3R)-4-[(6R,8S,13S)-1-acetyloxy-10,15,20,22-tetrahydroxy-6-(2-methoxy-2-oxoethyl)-8-methyl-12,17,18-trioxo-7-oxahexacyclo[11.10.1.02,11.04,9.014,23.016,21]tetracosa-2(11),3,9,14(23),15,19,21-heptaen-19-yl]-3-hydroxybutanoic acid
SMILESCOC(=O)C[C@H]1Cc2cc3c(c(O)c2[C@H](C)O1)C(=O)[C@H]1CC3(OC(C)=O)c2c(O)c3c(c(O)c21)C(=O)C(=O)C(C[C@@H](O)CC(=O)O)=C3O
InChIInChI=1S/C33H30O15/c1-10-20-12(4-14(47-10)8-19(38)46-3)5-17-22(29(20)42)27(40)16-9-33(17,48-11(2)34)25-21(16)30(43)24-23(31(25)44)26(39)15(28(41)32(24)45)6-13(35)7-18(36)37/h5,10,13-14,16,35,39,42-44H,4,6-9H2,1-3H3,(H,36,37)/t10-,13+,14+,16-,33?/m0/s1
InChIKeyGXFLRVXTGPJNOE-XCKBYRDKSA-N
MW666.59 g/mol
LogP2.12
Rot. Bonds7

About (3R)-4-[(6R,8S,13S)-1-acetyloxy-10,15,20,22-tetrahydroxy-6-(2-methoxy-2-oxoethyl)-8-methyl-12,17,18-trioxo-7-oxahexacyclo[11.10.1.02,11.04,9.014,23.016,21]tetracosa-2(11),3,9,14(23),15,19,21-heptaen-19-yl]-3-hydroxybutanoic acid

(3R)-4-[(6R,8S,13S)-1-acetyloxy-10,15,20,22-tetrahydroxy-6-(2-methoxy-2-oxoethyl)-8-methyl-12,17,18-trioxo-7-oxahexacyclo[11.10.1.02,11.04,9.014,23.016,21]tetracosa-2(11),3,9,14(23),15,19,21-heptaen-19-yl]-3-hydroxybutanoic acid (PubChem CID 163059556) has the molecular formula C33H30O15 and a molecular weight of 666.59 g/mol. Its IUPAC name is (3R)-4-[(6R,8S,13S)-1-acetyloxy-10,15,20,22-tetrahydroxy-6-(2-methoxy-2-oxoethyl)-8-methyl-12,17,18-trioxo-7-oxahexacyclo[11.10.1.02,11.04,9.014,23.016,21]tetracosa-2(11),3,9,14(23),15,19,21-heptaen-19-yl]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(3R)-4-[(6R,8S,13S)-1-acetyloxy-10,15,20,22-tetrahydroxy-6-(2-methoxy-2-oxoethyl)-8-methyl-12,17,18-trioxo-7-oxahexacyclo[11.10.1.02,11.04,9.014,23.016,21]tetracosa-2(11),3,9,14(23),15,19,21-heptaen-19-yl]-3-hydroxybutanoic acid
PubChem CID163059556
Molecular FormulaC33H30O15
Molecular Weight666.59 g/mol
Exact Mass666.16
IUPAC Name(3R)-4-[(6R,8S,13S)-1-acetyloxy-10,15,20,22-tetrahydroxy-6-(2-methoxy-2-oxoethyl)-8-methyl-12,17,18-trioxo-7-oxahexacyclo[11.10.1.02,11.04,9.014,23.016,21]tetracosa-2(11),3,9,14(23),15,19,21-heptaen-19-yl]-3-hydroxybutanoic acid
SMILESCOC(=O)C[C@H]1Cc2cc3c(c(O)c2[C@H](C)O1)C(=O)[C@H]1CC3(OC(C)=O)c2c(O)c3c(c(O)c21)C(=O)C(=O)C(C[C@@H](O)CC(=O)O)=C3O
InChIInChI=1S/C33H30O15/c1-10-20-12(4-14(47-10)8-19(38)46-3)5-17-22(29(20)42)27(40)16-9-33(17,48-11(2)34)25-21(16)30(43)24-23(31(25)44)26(39)15(28(41)32(24)45)6-13(35)7-18(36)37/h5,10,13-14,16,35,39,42-44H,4,6-9H2,1-3H3,(H,36,37)/t10-,13+,14+,16-,33?/m0/s1
InChIKeyGXFLRVXTGPJNOE-XCKBYRDKSA-N
XLogP2.12
TPSA251.49 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.59
LogP ≤ 52.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze (3R)-4-[(6R,8S,13S)-1-acetyloxy-10,15,20,22-tetrahydroxy-6-(2-methoxy-2-oxoethyl)-8-methyl-12,17,18-trioxo-7-oxahexacyclo[11.10.1.02,11.04,9.014,23.016,21]tetracosa-2(11),3,9,14(23),15,19,21-heptaen-19-yl]-3-hydroxybutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(7S,11S,13S,24R,26S)-19-acetyloxy-3,17,28-trihydroxy-13,26-dimethyl-5,9,15,30-tetraoxo-8,12,25-trioxaoctacyclo[17.11.1.02,18.04,16.06,14.07,11.020,29.022,27]hentriaconta-2(18),3,6(14),16,20(29),21,27-heptaen-24-yl]acetate
CID 10484629
methyl 2-[(13S,19S,24S,26R)-1-acetyloxy-5,15,22-trihydroxy-13,24-dimethyl-3,9,17,20-tetraoxo-8,12,25-trioxaoctacyclo[17.11.1.02,18.04,16.06,14.07,11.021,30.023,28]hentriaconta-2(18),4,6(14),15,21(30),22,28-heptaen-26-yl]acetate
CID 163005117
methyl 2-[(1R,3S)-5,10-dihydroxy-1-methyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 10936479
methyl 2-(5,10-dihydroxy-1,9-dimethyl-4,11-dioxo-7,9-dihydro-6H-isochromeno[6,7-f]indazol-7-yl)acetate
CID 135750130
methyl 4-(1,5-dihydroxy-3,4-dioxonaphthalen-2-yl)-3-hydroxybutanoate
CID 14378521
(16R,18S)-5,6,20-trihydroxy-7,18-dimethyl-16-(2-oxopropyl)-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1(12),3(10),13,19-tetraene-2,11-dione
CID 118909258
methyl 2-[(1S,3R)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 14059023
2-[(1R,3S)-5,10-dihydroxy-1,8-dimethyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 101237626
methyl 2-[(7S,9S,10S)-1,3,10,14-tetrahydroxy-19-(5-hydroxy-6-methyloxan-2-yl)oxy-7,18-dimethyl-5,12-dioxo-8,17-dioxapentacyclo[14.2.2.02,15.04,13.06,11]icosa-2(15),3,6(11),13-tetraen-9-yl]acetate
CID 137256752
methyl 2-[(1R,7S,9S,10S,16S,18S,19S)-1,3,10,14-tetrahydroxy-19-[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-7,18-dimethyl-5,12-dioxo-8,17-dioxapentacyclo[14.2.2.02,15.04,13.06,11]icosa-2(15),3,6(11),13-tetraen-9-yl]acetate
CID 137238263
methyl (3S)-4-[8-[(3S)-9,10-dihydroxy-7-methoxy-3-(2-methoxy-2-oxoethyl)-1-oxo-3,4-dihydrobenzo[g]isochromen-6-yl]-5-hydroxy-7-methoxy-3,4-dioxonaphthalen-2-yl]-3-hydroxybutanoate
CID 162816336
methyl 2-[(1R,3R)-1-butyl-10-hydroxy-7-(methylamino)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 101349810

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(6R,8S,13S)-1-acetyloxy-10,15,20,22-tetrahydroxy-6-(2-methoxy-2-oxoethyl)-8-methyl-12,17,18-trioxo-7-oxahexacyclo[11.10.1.02,11.04,9.014,23.016,21]tetracosa-2(11),3,9,14(23),15,19,21-heptaen-19-yl]-3-hydroxybutanoic acid?
The IUPAC name of (3R)-4-[(6R,8S,13S)-1-acetyloxy-10,15,20,22-tetrahydroxy-6-(2-methoxy-2-oxoethyl)-8-methyl-12,17,18-trioxo-7-oxahexacyclo[11.10.1.02,11.04,9.014,23.016,21]tetracosa-2(11),3,9,14(23),15,19,21-heptaen-19-yl]-3-hydroxybutanoic acid (CID 163059556) is (3R)-4-[(6R,8S,13S)-1-acetyloxy-10,15,20,22-tetrahydroxy-6-(2-methoxy-2-oxoethyl)-8-methyl-12,17,18-trioxo-7-oxahexacyclo[11.10.1.02,11.04,9.014,23.016,21]tetracosa-2(11),3,9,14(23),15,19,21-heptaen-19-yl]-3-hydroxybutanoic acid.
What is the SMILES notation for (3R)-4-[(6R,8S,13S)-1-acetyloxy-10,15,20,22-tetrahydroxy-6-(2-methoxy-2-oxoethyl)-8-methyl-12,17,18-trioxo-7-oxahexacyclo[11.10.1.02,11.04,9.014,23.016,21]tetracosa-2(11),3,9,14(23),15,19,21-heptaen-19-yl]-3-hydroxybutanoic acid?
The canonical SMILES for (3R)-4-[(6R,8S,13S)-1-acetyloxy-10,15,20,22-tetrahydroxy-6-(2-methoxy-2-oxoethyl)-8-methyl-12,17,18-trioxo-7-oxahexacyclo[11.10.1.02,11.04,9.014,23.016,21]tetracosa-2(11),3,9,14(23),15,19,21-heptaen-19-yl]-3-hydroxybutanoic acid is COC(=O)C[C@H]1Cc2cc3c(c(O)c2[C@H](C)O1)C(=O)[C@H]1CC3(OC(C)=O)c2c(O)c3c(c(O)c21)C(=O)C(=O)C(C[C@@H](O)CC(=O)O)=C3O.
What is the InChIKey of (3R)-4-[(6R,8S,13S)-1-acetyloxy-10,15,20,22-tetrahydroxy-6-(2-methoxy-2-oxoethyl)-8-methyl-12,17,18-trioxo-7-oxahexacyclo[11.10.1.02,11.04,9.014,23.016,21]tetracosa-2(11),3,9,14(23),15,19,21-heptaen-19-yl]-3-hydroxybutanoic acid?
The InChIKey is GXFLRVXTGPJNOE-XCKBYRDKSA-N. The full InChI is InChI=1S/C33H30O15/c1-10-20-12(4-14(47-10)8-19(38)46-3)5-17-22(29(20)42)27(40)16-9-33(17,48-11(2)34)25-21(16)30(43)24-23(31(25)44)26(39)15(28(41)32(24)45)6-13(35)7-18(36)37/h5,10,13-14,16,35,39,42-44H,4,6-9H2,1-3H3,(H,36,37)/t10-,13+,14+,16-,33?/m0/s1.
What are the key properties of (3R)-4-[(6R,8S,13S)-1-acetyloxy-10,15,20,22-tetrahydroxy-6-(2-methoxy-2-oxoethyl)-8-methyl-12,17,18-trioxo-7-oxahexacyclo[11.10.1.02,11.04,9.014,23.016,21]tetracosa-2(11),3,9,14(23),15,19,21-heptaen-19-yl]-3-hydroxybutanoic acid?
(3R)-4-[(6R,8S,13S)-1-acetyloxy-10,15,20,22-tetrahydroxy-6-(2-methoxy-2-oxoethyl)-8-methyl-12,17,18-trioxo-7-oxahexacyclo[11.10.1.02,11.04,9.014,23.016,21]tetracosa-2(11),3,9,14(23),15,19,21-heptaen-19-yl]-3-hydroxybutanoic acid has a molecular weight of 666.59 g/mol, XLogP of 2.12, 7 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(6R,8S,13S)-1-acetyloxy-10,15,20,22-tetrahydroxy-6-(2-methoxy-2-oxoethyl)-8-methyl-12,17,18-trioxo-7-oxahexacyclo[11.10.1.02,11.04,9.014,23.016,21]tetracosa-2(11),3,9,14(23),15,19,21-heptaen-19-yl]-3-hydroxybutanoic acid is sourced from PubChem (CID 163059556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).