methyl (1R,2R,3S,6E,8S,9R,11S,13R,14S,17R)-8-hydroxy-17-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,12,15,16-tetraoxapentacyclo[9.4.1.13,6.01,14.011,13]heptadec-6-ene-13-carboxylate

C22H26O9 — CID 163002033

IUPACmethyl (1R,2R,3S,6E,8S,9R,11S,13R,14S,17R)-8-hydroxy-17-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,12,15,16-tetraoxapentacyclo[9.4.1.13,6.01,14.011,13]heptadec-6-ene-13-carboxylate
SMILESC=C(C)[C@H]1C[C@]23O[C@]4(O[C@H]4[C@@]2(C(=O)OC)O3)[C@H](C(=C)C)[C@@H]2OC(=O)/C(=C/[C@@H]1O)[C@H]2OC
InChIInChI=1S/C22H26O9/c1-9(2)12-8-20-21(30-20,19(25)27-6)18-22(29-18,31-20)14(10(3)4)16-15(26-5)11(7-13(12)23)17(24)28-16/h7,12-16,18,23H,1,3,8H2,2,4-6H3/b11-7+/t12-,13+,14-,15-,16+,18+,20+,21+,22-/m1/s1
InChIKeyUQFOGFMWZFILOP-SYTQHDKCSA-N
MW434.44 g/mol
LogP0.77
Rot. Bonds4

About methyl (1R,2R,3S,6E,8S,9R,11S,13R,14S,17R)-8-hydroxy-17-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,12,15,16-tetraoxapentacyclo[9.4.1.13,6.01,14.011,13]heptadec-6-ene-13-carboxylate

methyl (1R,2R,3S,6E,8S,9R,11S,13R,14S,17R)-8-hydroxy-17-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,12,15,16-tetraoxapentacyclo[9.4.1.13,6.01,14.011,13]heptadec-6-ene-13-carboxylate (PubChem CID 163002033) has the molecular formula C22H26O9 and a molecular weight of 434.44 g/mol. Its IUPAC name is methyl (1R,2R,3S,6E,8S,9R,11S,13R,14S,17R)-8-hydroxy-17-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,12,15,16-tetraoxapentacyclo[9.4.1.13,6.01,14.011,13]heptadec-6-ene-13-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3S,6E,8S,9R,11S,13R,14S,17R)-8-hydroxy-17-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,12,15,16-tetraoxapentacyclo[9.4.1.13,6.01,14.011,13]heptadec-6-ene-13-carboxylate
PubChem CID163002033
Molecular FormulaC22H26O9
Molecular Weight434.44 g/mol
Exact Mass434.16
IUPAC Namemethyl (1R,2R,3S,6E,8S,9R,11S,13R,14S,17R)-8-hydroxy-17-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,12,15,16-tetraoxapentacyclo[9.4.1.13,6.01,14.011,13]heptadec-6-ene-13-carboxylate
SMILESC=C(C)[C@H]1C[C@]23O[C@]4(O[C@H]4[C@@]2(C(=O)OC)O3)[C@H](C(=C)C)[C@@H]2OC(=O)/C(=C/[C@@H]1O)[C@H]2OC
InChIInChI=1S/C22H26O9/c1-9(2)12-8-20-21(30-20,19(25)27-6)18-22(29-18,31-20)14(10(3)4)16-15(26-5)11(7-13(12)23)17(24)28-16/h7,12-16,18,23H,1,3,8H2,2,4-6H3/b11-7+/t12-,13+,14-,15-,16+,18+,20+,21+,22-/m1/s1
InChIKeyUQFOGFMWZFILOP-SYTQHDKCSA-N
XLogP0.77
TPSA116.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (1R,2R,3S,6E,8S,9R,11S,13R,14S,17R)-8-hydroxy-17-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,12,15,16-tetraoxapentacyclo[9.4.1.13,6.01,14.011,13]heptadec-6-ene-13-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

methyl (2S,3R,8R,9S,15S)-15-(dimethylamino)-8-hydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6,11-triene-12-carboxylate
CID 162994365
methyl 8-hydroxy-7-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate
CID 74052259
methyl (2R,3R,7S,8R,9R)-8-hydroxy-7-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate
CID 15720530
methyl (1S,2R,4S,6R,7S)-6-hydroxy-3,8-dioxatricyclo[5.1.0.02,4]octane-4-carboxylate
CID 101203476
methyl 2-(10,13-diacetyloxy-3,8-dimethyl-6,9,15-trioxo-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-dien-11-yl)prop-2-enoate
CID 74333657
(5-oxo-4-oxatricyclo[4.2.1.03,7]non-6(9)-en-2-yl) 2-methylprop-2-enoate
CID 23108332
(2R,3R,9S,10S)-10-methoxy-12-methyl-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-trien-5-one
CID 10593413
[(1S,4E,6S,7R,10E,14S)-6-hydroxy-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-4-yl]methyl acetate
CID 6442232
(1R,5S,7Z,11S,12R,13S,14S)-12,13-dihydroxy-7,11-dimethyl-14-prop-1-en-2-yl-4,16-dioxatricyclo[10.3.1.12,5]heptadeca-2(17),7-diene-3,9-dione
CID 10832484
[(1S,2S,4R,6S,7R,9R,11S,12R)-6-hydroxy-4,9-dimethyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-11-yl] (Z)-2-methylbut-2-enoate
CID 163081756
(4,7-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl) 2-methylbut-2-enoate
CID 162872767
[(1R,3R,5S,9R,10R,11R)-10-hydroxy-3-methyl-8,12-dimethylidene-7,13-dioxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-9-yl] (Z)-2-methylbut-2-enoate
CID 51693676

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3S,6E,8S,9R,11S,13R,14S,17R)-8-hydroxy-17-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,12,15,16-tetraoxapentacyclo[9.4.1.13,6.01,14.011,13]heptadec-6-ene-13-carboxylate?
The IUPAC name of methyl (1R,2R,3S,6E,8S,9R,11S,13R,14S,17R)-8-hydroxy-17-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,12,15,16-tetraoxapentacyclo[9.4.1.13,6.01,14.011,13]heptadec-6-ene-13-carboxylate (CID 163002033) is methyl (1R,2R,3S,6E,8S,9R,11S,13R,14S,17R)-8-hydroxy-17-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,12,15,16-tetraoxapentacyclo[9.4.1.13,6.01,14.011,13]heptadec-6-ene-13-carboxylate.
What is the SMILES notation for methyl (1R,2R,3S,6E,8S,9R,11S,13R,14S,17R)-8-hydroxy-17-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,12,15,16-tetraoxapentacyclo[9.4.1.13,6.01,14.011,13]heptadec-6-ene-13-carboxylate?
The canonical SMILES for methyl (1R,2R,3S,6E,8S,9R,11S,13R,14S,17R)-8-hydroxy-17-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,12,15,16-tetraoxapentacyclo[9.4.1.13,6.01,14.011,13]heptadec-6-ene-13-carboxylate is C=C(C)[C@H]1C[C@]23O[C@]4(O[C@H]4[C@@]2(C(=O)OC)O3)[C@H](C(=C)C)[C@@H]2OC(=O)/C(=C/[C@@H]1O)[C@H]2OC.
What is the InChIKey of methyl (1R,2R,3S,6E,8S,9R,11S,13R,14S,17R)-8-hydroxy-17-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,12,15,16-tetraoxapentacyclo[9.4.1.13,6.01,14.011,13]heptadec-6-ene-13-carboxylate?
The InChIKey is UQFOGFMWZFILOP-SYTQHDKCSA-N. The full InChI is InChI=1S/C22H26O9/c1-9(2)12-8-20-21(30-20,19(25)27-6)18-22(29-18,31-20)14(10(3)4)16-15(26-5)11(7-13(12)23)17(24)28-16/h7,12-16,18,23H,1,3,8H2,2,4-6H3/b11-7+/t12-,13+,14-,15-,16+,18+,20+,21+,22-/m1/s1.
What are the key properties of methyl (1R,2R,3S,6E,8S,9R,11S,13R,14S,17R)-8-hydroxy-17-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,12,15,16-tetraoxapentacyclo[9.4.1.13,6.01,14.011,13]heptadec-6-ene-13-carboxylate?
methyl (1R,2R,3S,6E,8S,9R,11S,13R,14S,17R)-8-hydroxy-17-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,12,15,16-tetraoxapentacyclo[9.4.1.13,6.01,14.011,13]heptadec-6-ene-13-carboxylate has a molecular weight of 434.44 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3S,6E,8S,9R,11S,13R,14S,17R)-8-hydroxy-17-methoxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,12,15,16-tetraoxapentacyclo[9.4.1.13,6.01,14.011,13]heptadec-6-ene-13-carboxylate is sourced from PubChem (CID 163002033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).