methyl (1S)-1-[(1R)-4-methoxycarbonyl-11-methyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-11-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4-carboxylate

C46H34O4 — CID 101376374

IUPACmethyl (1S)-1-[(1R)-4-methoxycarbonyl-11-methyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-11-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@]1([C@]34c5ccccc5C(c5cc(C)ccc53)c3ccc(C(=O)OC)cc34)c3ccccc3C2c2cc(C)ccc21
InChIInChI=1S/C46H34O4/c1-25-13-19-37-33(21-25)41-29-9-5-7-11-35(29)45(37,39-23-27(43(47)49-3)15-17-31(39)41)46-36-12-8-6-10-30(36)42(34-22-26(2)14-20-38(34)46)32-18-16-28(24-40(32)46)44(48)50-4/h5-24,41-42H,1-4H3/t41?,42?,45-,46+
InChIKeyVRZMGELYNUGWII-CYVCIMRJSA-N
MW650.77 g/mol
LogP8.86
Rot. Bonds3

About methyl (1S)-1-[(1R)-4-methoxycarbonyl-11-methyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-11-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4-carboxylate

methyl (1S)-1-[(1R)-4-methoxycarbonyl-11-methyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-11-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4-carboxylate (PubChem CID 101376374) has the molecular formula C46H34O4 and a molecular weight of 650.77 g/mol. Its IUPAC name is methyl (1S)-1-[(1R)-4-methoxycarbonyl-11-methyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-11-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-1-[(1R)-4-methoxycarbonyl-11-methyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-11-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4-carboxylate
PubChem CID101376374
Molecular FormulaC46H34O4
Molecular Weight650.77 g/mol
Exact Mass650.25
IUPAC Namemethyl (1S)-1-[(1R)-4-methoxycarbonyl-11-methyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-11-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@]1([C@]34c5ccccc5C(c5cc(C)ccc53)c3ccc(C(=O)OC)cc34)c3ccccc3C2c2cc(C)ccc21
InChIInChI=1S/C46H34O4/c1-25-13-19-37-33(21-25)41-29-9-5-7-11-35(29)45(37,39-23-27(43(47)49-3)15-17-31(39)41)46-36-12-8-6-10-30(36)42(34-22-26(2)14-20-38(34)46)32-18-16-28(24-40(32)46)44(48)50-4/h5-24,41-42H,1-4H3/t41?,42?,45-,46+
InChIKeyVRZMGELYNUGWII-CYVCIMRJSA-N
XLogP8.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.77
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1S)-1-[(1R)-4-methoxycarbonyl-11-methyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-11-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (1S)-1-[(1R)-4-methoxycarbonyl-11-methyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-11-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4-carboxylate?
The IUPAC name of methyl (1S)-1-[(1R)-4-methoxycarbonyl-11-methyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-11-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4-carboxylate (CID 101376374) is methyl (1S)-1-[(1R)-4-methoxycarbonyl-11-methyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-11-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4-carboxylate.
What is the SMILES notation for methyl (1S)-1-[(1R)-4-methoxycarbonyl-11-methyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-11-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4-carboxylate?
The canonical SMILES for methyl (1S)-1-[(1R)-4-methoxycarbonyl-11-methyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-11-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4-carboxylate is COC(=O)c1ccc2c(c1)[C@]1([C@]34c5ccccc5C(c5cc(C)ccc53)c3ccc(C(=O)OC)cc34)c3ccccc3C2c2cc(C)ccc21.
What is the InChIKey of methyl (1S)-1-[(1R)-4-methoxycarbonyl-11-methyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-11-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4-carboxylate?
The InChIKey is VRZMGELYNUGWII-CYVCIMRJSA-N. The full InChI is InChI=1S/C46H34O4/c1-25-13-19-37-33(21-25)41-29-9-5-7-11-35(29)45(37,39-23-27(43(47)49-3)15-17-31(39)41)46-36-12-8-6-10-30(36)42(34-22-26(2)14-20-38(34)46)32-18-16-28(24-40(32)46)44(48)50-4/h5-24,41-42H,1-4H3/t41?,42?,45-,46+.
What are the key properties of methyl (1S)-1-[(1R)-4-methoxycarbonyl-11-methyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-11-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4-carboxylate?
methyl (1S)-1-[(1R)-4-methoxycarbonyl-11-methyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-11-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4-carboxylate has a molecular weight of 650.77 g/mol, XLogP of 8.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-1-[(1R)-4-methoxycarbonyl-11-methyl-1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-11-methylpentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4-carboxylate is sourced from PubChem (CID 101376374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).