[(2S,9R,13S,17S)-4,13-dihydroxy-15-methoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-16-yl] 7-methoxy-1,3-benzodioxole-5-carboxylate

C30H36O11 — CID 5320160

IUPAC[(2S,9R,13S,17S)-4,13-dihydroxy-15-methoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-16-yl] 7-methoxy-1,3-benzodioxole-5-carboxylate
SMILESCOC1=C(C)[C@]2(O)CC(=O)O[C@@H]3CC4C(C)CC(O)C(=O)[C@]4(C)C(C1OC(=O)c1cc(OC)c4c(c1)OCO4)[C@@]32C
InChIInChI=1S/C30H36O11/c1-13-7-17(31)26(33)28(3)16(13)10-20-29(4)25(28)24(22(37-6)14(2)30(29,35)11-21(32)40-20)41-27(34)15-8-18(36-5)23-19(9-15)38-12-39-23/h8-9,13,16-17,20,24-25,31,35H,7,10-12H2,1-6H3/t13?,16?,17?,20-,24?,25?,28+,29-,30-/m1/s1
InChIKeyYRGKNTFWWADMBW-ZYOVXROMSA-N
MW572.61 g/mol
LogP2.55
Rot. Bonds4

About [(2S,9R,13S,17S)-4,13-dihydroxy-15-methoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-16-yl] 7-methoxy-1,3-benzodioxole-5-carboxylate

[(2S,9R,13S,17S)-4,13-dihydroxy-15-methoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-16-yl] 7-methoxy-1,3-benzodioxole-5-carboxylate (PubChem CID 5320160) has the molecular formula C30H36O11 and a molecular weight of 572.61 g/mol. Its IUPAC name is [(2S,9R,13S,17S)-4,13-dihydroxy-15-methoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-16-yl] 7-methoxy-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[(2S,9R,13S,17S)-4,13-dihydroxy-15-methoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-16-yl] 7-methoxy-1,3-benzodioxole-5-carboxylate
PubChem CID5320160
Molecular FormulaC30H36O11
Molecular Weight572.61 g/mol
Exact Mass572.23
IUPAC Name[(2S,9R,13S,17S)-4,13-dihydroxy-15-methoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-16-yl] 7-methoxy-1,3-benzodioxole-5-carboxylate
SMILESCOC1=C(C)[C@]2(O)CC(=O)O[C@@H]3CC4C(C)CC(O)C(=O)[C@]4(C)C(C1OC(=O)c1cc(OC)c4c(c1)OCO4)[C@@]32C
InChIInChI=1S/C30H36O11/c1-13-7-17(31)26(33)28(3)16(13)10-20-29(4)25(28)24(22(37-6)14(2)30(29,35)11-21(32)40-20)41-27(34)15-8-18(36-5)23-19(9-15)38-12-39-23/h8-9,13,16-17,20,24-25,31,35H,7,10-12H2,1-6H3/t13?,16?,17?,20-,24?,25?,28+,29-,30-/m1/s1
InChIKeyYRGKNTFWWADMBW-ZYOVXROMSA-N
XLogP2.55
TPSA147.05 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.61
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [(2S,9R,13S,17S)-4,13-dihydroxy-15-methoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-16-yl] 7-methoxy-1,3-benzodioxole-5-carboxylate 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

(3-hydroxy-6,8a-dimethyl-8-oxo-3-propan-2-yl-2,3a,4,5-tetrahydro-1H-azulen-4-yl) 7-methoxy-1,3-benzodioxole-5-carboxylate
CID 75059623
(4-hydroxy-15-methoxy-2,14,17-trimethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl) 1,3-benzodioxole-5-carboxylate
CID 163192406
(E)-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 166436406
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid;pyrrolidine
CID 155093301
1-(7-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
CID 132988633
1,3-benzodioxol-5-yl 4-bromo-3,5-dimethoxybenzoate
CID 26688614
(E)-3-(6-methoxy-4-methyl-1,3-benzodioxol-5-yl)prop-2-enamide
CID 145174789
1-[4-[4-(7-methoxy-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 71748747
(3S,8R,9R,10R,13S,14R,16E)-3-hydroxy-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 124903332
3-hydroxy-16-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 71835399
(E)-1-(3,4-dimethylphenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8858255
(E)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-oxobut-3-enoic acid
CID 103200055

Frequently Asked Questions

What is the IUPAC name of [(2S,9R,13S,17S)-4,13-dihydroxy-15-methoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-16-yl] 7-methoxy-1,3-benzodioxole-5-carboxylate?
The IUPAC name of [(2S,9R,13S,17S)-4,13-dihydroxy-15-methoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-16-yl] 7-methoxy-1,3-benzodioxole-5-carboxylate (CID 5320160) is [(2S,9R,13S,17S)-4,13-dihydroxy-15-methoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-16-yl] 7-methoxy-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [(2S,9R,13S,17S)-4,13-dihydroxy-15-methoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-16-yl] 7-methoxy-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [(2S,9R,13S,17S)-4,13-dihydroxy-15-methoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-16-yl] 7-methoxy-1,3-benzodioxole-5-carboxylate is COC1=C(C)[C@]2(O)CC(=O)O[C@@H]3CC4C(C)CC(O)C(=O)[C@]4(C)C(C1OC(=O)c1cc(OC)c4c(c1)OCO4)[C@@]32C.
What is the InChIKey of [(2S,9R,13S,17S)-4,13-dihydroxy-15-methoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-16-yl] 7-methoxy-1,3-benzodioxole-5-carboxylate?
The InChIKey is YRGKNTFWWADMBW-ZYOVXROMSA-N. The full InChI is InChI=1S/C30H36O11/c1-13-7-17(31)26(33)28(3)16(13)10-20-29(4)25(28)24(22(37-6)14(2)30(29,35)11-21(32)40-20)41-27(34)15-8-18(36-5)23-19(9-15)38-12-39-23/h8-9,13,16-17,20,24-25,31,35H,7,10-12H2,1-6H3/t13?,16?,17?,20-,24?,25?,28+,29-,30-/m1/s1.
What are the key properties of [(2S,9R,13S,17S)-4,13-dihydroxy-15-methoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-16-yl] 7-methoxy-1,3-benzodioxole-5-carboxylate?
[(2S,9R,13S,17S)-4,13-dihydroxy-15-methoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-16-yl] 7-methoxy-1,3-benzodioxole-5-carboxylate has a molecular weight of 572.61 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,9R,13S,17S)-4,13-dihydroxy-15-methoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-16-yl] 7-methoxy-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 5320160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).