methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-(17-methyl-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)-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate

C43H42O10 — CID 52952108

IUPACmethyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-(17-methyl-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)-4,10-dioxo-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=CC4OC3C3C4C4OC3(C)c3c4c4ccccc4c(=O)c4ccccc34)C[C@]21C
InChIInChI=1S/C43H42O10/c1-19(44)50-28-17-26(39(47)49-5)41(2)15-14-25-40(48)52-29(18-42(25,3)38(41)35(28)46)24-16-27-31-33(36(24)51-27)43(4)32-21-11-7-9-13-23(21)34(45)22-12-8-6-10-20(22)30(32)37(31)53-43/h6-13,16,25-29,31,33,36-38H,14-15,17-18H2,1-5H3/t25-,26-,27?,28-,29-,31?,33?,36?,37?,38-,41-,42-,43?/m0/s1
InChIKeyKUDVXUBNZGTBHL-GEMOSIONSA-N
MW718.80 g/mol
LogP5.64
Rot. Bonds3

About methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-(17-methyl-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)-4,10-dioxo-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-2-(17-methyl-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)-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate (PubChem CID 52952108) has the molecular formula C43H42O10 and a molecular weight of 718.80 g/mol. Its IUPAC name is methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-(17-methyl-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)-4,10-dioxo-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-2-(17-methyl-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)-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
PubChem CID52952108
Molecular FormulaC43H42O10
Molecular Weight718.80 g/mol
Exact Mass718.28
IUPAC Namemethyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-(17-methyl-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)-4,10-dioxo-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=CC4OC3C3C4C4OC3(C)c3c4c4ccccc4c(=O)c4ccccc34)C[C@]21C
InChIInChI=1S/C43H42O10/c1-19(44)50-28-17-26(39(47)49-5)41(2)15-14-25-40(48)52-29(18-42(25,3)38(41)35(28)46)24-16-27-31-33(36(24)51-27)43(4)32-21-11-7-9-13-23(21)34(45)22-12-8-6-10-20(22)30(32)37(31)53-43/h6-13,16,25-29,31,33,36-38H,14-15,17-18H2,1-5H3/t25-,26-,27?,28-,29-,31?,33?,36?,37?,38-,41-,42-,43?/m0/s1
InChIKeyKUDVXUBNZGTBHL-GEMOSIONSA-N
XLogP5.64
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.80
LogP ≤ 55.64
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-2-(17-methyl-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)-4,10-dioxo-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-2-(17-methyl-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)-4,10-dioxo-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-2-(17-methyl-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)-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate (CID 52952108) is methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-(17-methyl-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)-4,10-dioxo-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-2-(17-methyl-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)-4,10-dioxo-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-2-(17-methyl-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)-4,10-dioxo-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=CC4OC3C3C4C4OC3(C)c3c4c4ccccc4c(=O)c4ccccc34)C[C@]21C.
What is the InChIKey of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-(17-methyl-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)-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?
The InChIKey is KUDVXUBNZGTBHL-GEMOSIONSA-N. The full InChI is InChI=1S/C43H42O10/c1-19(44)50-28-17-26(39(47)49-5)41(2)15-14-25-40(48)52-29(18-42(25,3)38(41)35(28)46)24-16-27-31-33(36(24)51-27)43(4)32-21-11-7-9-13-23(21)34(45)22-12-8-6-10-20(22)30(32)37(31)53-43/h6-13,16,25-29,31,33,36-38H,14-15,17-18H2,1-5H3/t25-,26-,27?,28-,29-,31?,33?,36?,37?,38-,41-,42-,43?/m0/s1.
What are the key properties of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-(17-methyl-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)-4,10-dioxo-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-2-(17-methyl-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)-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate has a molecular weight of 718.80 g/mol, XLogP of 5.64, 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-2-(17-methyl-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)-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate is sourced from PubChem (CID 52952108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).