methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-(9-oxo-24,25-dioxaheptacyclo[15.6.1.119,22.02,16.03,8.010,15.018,23]pentacosa-2(16),3,5,7,10,12,14,20-octaen-20-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate

C42H40O10 — CID 52952107

IUPACmethyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-(9-oxo-24,25-dioxaheptacyclo[15.6.1.119,22.02,16.03,8.010,15.018,23]pentacosa-2(16),3,5,7,10,12,14,20-octaen-20-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=CC4OC3C3C5OC(c6c5c5ccccc5c(=O)c5ccccc65)C43)C[C@]21C
InChIInChI=1S/C42H40O10/c1-18(43)49-27-16-25(39(46)48-4)41(2)14-13-24-40(47)51-28(17-42(24,3)38(41)34(27)45)23-15-26-31-32(35(23)50-26)37-30-20-10-6-8-12-22(20)33(44)21-11-7-5-9-19(21)29(30)36(31)52-37/h5-12,15,24-28,31-32,35-38H,13-14,16-17H2,1-4H3/t24-,25-,26?,27-,28-,31?,32?,35?,36?,37?,38-,41-,42-/m0/s1
InChIKeyRWHDALCENIBPKK-MCOKYAIJSA-N
MW704.77 g/mol
LogP5.47
Rot. Bonds3

About methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-(9-oxo-24,25-dioxaheptacyclo[15.6.1.119,22.02,16.03,8.010,15.018,23]pentacosa-2(16),3,5,7,10,12,14,20-octaen-20-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate

methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-(9-oxo-24,25-dioxaheptacyclo[15.6.1.119,22.02,16.03,8.010,15.018,23]pentacosa-2(16),3,5,7,10,12,14,20-octaen-20-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate (PubChem CID 52952107) has the molecular formula C42H40O10 and a molecular weight of 704.77 g/mol. Its IUPAC name is methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-(9-oxo-24,25-dioxaheptacyclo[15.6.1.119,22.02,16.03,8.010,15.018,23]pentacosa-2(16),3,5,7,10,12,14,20-octaen-20-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-(9-oxo-24,25-dioxaheptacyclo[15.6.1.119,22.02,16.03,8.010,15.018,23]pentacosa-2(16),3,5,7,10,12,14,20-octaen-20-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
PubChem CID52952107
Molecular FormulaC42H40O10
Molecular Weight704.77 g/mol
Exact Mass704.26
IUPAC Namemethyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-(9-oxo-24,25-dioxaheptacyclo[15.6.1.119,22.02,16.03,8.010,15.018,23]pentacosa-2(16),3,5,7,10,12,14,20-octaen-20-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=CC4OC3C3C5OC(c6c5c5ccccc5c(=O)c5ccccc65)C43)C[C@]21C
InChIInChI=1S/C42H40O10/c1-18(43)49-27-16-25(39(46)48-4)41(2)14-13-24-40(47)51-28(17-42(24,3)38(41)34(27)45)23-15-26-31-32(35(23)50-26)37-30-20-10-6-8-12-22(20)33(44)21-11-7-5-9-19(21)29(30)36(31)52-37/h5-12,15,24-28,31-32,35-38H,13-14,16-17H2,1-4H3/t24-,25-,26?,27-,28-,31?,32?,35?,36?,37?,38-,41-,42-/m0/s1
InChIKeyRWHDALCENIBPKK-MCOKYAIJSA-N
XLogP5.47
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.77
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-(9-oxo-24,25-dioxaheptacyclo[15.6.1.119,22.02,16.03,8.010,15.018,23]pentacosa-2(16),3,5,7,10,12,14,20-octaen-20-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-(9-oxo-24,25-dioxaheptacyclo[15.6.1.119,22.02,16.03,8.010,15.018,23]pentacosa-2(16),3,5,7,10,12,14,20-octaen-20-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?
The IUPAC name of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-(9-oxo-24,25-dioxaheptacyclo[15.6.1.119,22.02,16.03,8.010,15.018,23]pentacosa-2(16),3,5,7,10,12,14,20-octaen-20-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate (CID 52952107) is methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-(9-oxo-24,25-dioxaheptacyclo[15.6.1.119,22.02,16.03,8.010,15.018,23]pentacosa-2(16),3,5,7,10,12,14,20-octaen-20-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate.
What is the SMILES notation for methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-(9-oxo-24,25-dioxaheptacyclo[15.6.1.119,22.02,16.03,8.010,15.018,23]pentacosa-2(16),3,5,7,10,12,14,20-octaen-20-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?
The canonical SMILES for methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-(9-oxo-24,25-dioxaheptacyclo[15.6.1.119,22.02,16.03,8.010,15.018,23]pentacosa-2(16),3,5,7,10,12,14,20-octaen-20-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate is COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=CC4OC3C3C5OC(c6c5c5ccccc5c(=O)c5ccccc65)C43)C[C@]21C.
What is the InChIKey of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-(9-oxo-24,25-dioxaheptacyclo[15.6.1.119,22.02,16.03,8.010,15.018,23]pentacosa-2(16),3,5,7,10,12,14,20-octaen-20-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?
The InChIKey is RWHDALCENIBPKK-MCOKYAIJSA-N. The full InChI is InChI=1S/C42H40O10/c1-18(43)49-27-16-25(39(46)48-4)41(2)14-13-24-40(47)51-28(17-42(24,3)38(41)34(27)45)23-15-26-31-32(35(23)50-26)37-30-20-10-6-8-12-22(20)33(44)21-11-7-5-9-19(21)29(30)36(31)52-37/h5-12,15,24-28,31-32,35-38H,13-14,16-17H2,1-4H3/t24-,25-,26?,27-,28-,31?,32?,35?,36?,37?,38-,41-,42-/m0/s1.
What are the key properties of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-(9-oxo-24,25-dioxaheptacyclo[15.6.1.119,22.02,16.03,8.010,15.018,23]pentacosa-2(16),3,5,7,10,12,14,20-octaen-20-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-(9-oxo-24,25-dioxaheptacyclo[15.6.1.119,22.02,16.03,8.010,15.018,23]pentacosa-2(16),3,5,7,10,12,14,20-octaen-20-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate has a molecular weight of 704.77 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-(9-oxo-24,25-dioxaheptacyclo[15.6.1.119,22.02,16.03,8.010,15.018,23]pentacosa-2(16),3,5,7,10,12,14,20-octaen-20-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate is sourced from PubChem (CID 52952107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).