(2R,3R,4S)-3-methoxy-2-methyl-4-[(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]pentanal

C43H68O11 — CID 23624365

IUPAC(2R,3R,4S)-3-methoxy-2-methyl-4-[(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]pentanal
SMILESCO[C@H]1CC2=CC(=O)O[C@H](C2)[C@H](C)[C@@H](OC)C[C@H](OC)/C=C/[C@H](C)[C@@H](OC)C[C@@H](OC)/C=C/[C@H](C)[C@@H]([C@@H](C)[C@@H](OC)C(C)C=O)OC(=O)/C=C/C=C(\C)C1
InChIInChI=1S/C43H68O11/c1-27-14-13-15-40(45)54-43(32(6)42(52-12)30(4)26-44)29(3)17-19-34(47-7)24-37(50-10)28(2)16-18-35(48-8)25-38(51-11)31(5)39-22-33(23-41(46)53-39)21-36(20-27)49-9/h13-19,23,26,28-32,34-39,42-43H,20-22,24-25H2,1-12H3/b15-13+,18-16+,19-17+,27-14+/t28-,29-,30?,31+,32-,34-,35+,36+,37-,38-,39+,42-,43-/m0/s1
InChIKeyZBVDCRVJWRWYGI-ZKIUZGIYSA-N
MW761.01 g/mol
LogP6.80
Rot. Bonds10

About (2R,3R,4S)-3-methoxy-2-methyl-4-[(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]pentanal

(2R,3R,4S)-3-methoxy-2-methyl-4-[(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]pentanal (PubChem CID 23624365) has the molecular formula C43H68O11 and a molecular weight of 761.01 g/mol. Its IUPAC name is (2R,3R,4S)-3-methoxy-2-methyl-4-[(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]pentanal.

Molecular Properties

Compound Name(2R,3R,4S)-3-methoxy-2-methyl-4-[(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]pentanal
PubChem CID23624365
Molecular FormulaC43H68O11
Molecular Weight761.01 g/mol
Exact Mass760.48
IUPAC Name(2R,3R,4S)-3-methoxy-2-methyl-4-[(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]pentanal
SMILESCO[C@H]1CC2=CC(=O)O[C@H](C2)[C@H](C)[C@@H](OC)C[C@H](OC)/C=C/[C@H](C)[C@@H](OC)C[C@@H](OC)/C=C/[C@H](C)[C@@H]([C@@H](C)[C@@H](OC)C(C)C=O)OC(=O)/C=C/C=C(\C)C1
InChIInChI=1S/C43H68O11/c1-27-14-13-15-40(45)54-43(32(6)42(52-12)30(4)26-44)29(3)17-19-34(47-7)24-37(50-10)28(2)16-18-35(48-8)25-38(51-11)31(5)39-22-33(23-41(46)53-39)21-36(20-27)49-9/h13-19,23,26,28-32,34-39,42-43H,20-22,24-25H2,1-12H3/b15-13+,18-16+,19-17+,27-14+/t28-,29-,30?,31+,32-,34-,35+,36+,37-,38-,39+,42-,43-/m0/s1
InChIKeyZBVDCRVJWRWYGI-ZKIUZGIYSA-N
XLogP6.80
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.01
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R,3R,4S)-3-methoxy-2-methyl-4-[(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]pentanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-methoxy-2-methyl-4-[(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]pentanal?
The IUPAC name of (2R,3R,4S)-3-methoxy-2-methyl-4-[(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]pentanal (CID 23624365) is (2R,3R,4S)-3-methoxy-2-methyl-4-[(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]pentanal.
What is the SMILES notation for (2R,3R,4S)-3-methoxy-2-methyl-4-[(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]pentanal?
The canonical SMILES for (2R,3R,4S)-3-methoxy-2-methyl-4-[(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]pentanal is CO[C@H]1CC2=CC(=O)O[C@H](C2)[C@H](C)[C@@H](OC)C[C@H](OC)/C=C/[C@H](C)[C@@H](OC)C[C@@H](OC)/C=C/[C@H](C)[C@@H]([C@@H](C)[C@@H](OC)C(C)C=O)OC(=O)/C=C/C=C(\C)C1.
What is the InChIKey of (2R,3R,4S)-3-methoxy-2-methyl-4-[(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]pentanal?
The InChIKey is ZBVDCRVJWRWYGI-ZKIUZGIYSA-N. The full InChI is InChI=1S/C43H68O11/c1-27-14-13-15-40(45)54-43(32(6)42(52-12)30(4)26-44)29(3)17-19-34(47-7)24-37(50-10)28(2)16-18-35(48-8)25-38(51-11)31(5)39-22-33(23-41(46)53-39)21-36(20-27)49-9/h13-19,23,26,28-32,34-39,42-43H,20-22,24-25H2,1-12H3/b15-13+,18-16+,19-17+,27-14+/t28-,29-,30?,31+,32-,34-,35+,36+,37-,38-,39+,42-,43-/m0/s1.
What are the key properties of (2R,3R,4S)-3-methoxy-2-methyl-4-[(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]pentanal?
(2R,3R,4S)-3-methoxy-2-methyl-4-[(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]pentanal has a molecular weight of 761.01 g/mol, XLogP of 6.80, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-methoxy-2-methyl-4-[(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]pentanal is sourced from PubChem (CID 23624365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).