[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 8-[(4R)-4-hydroxy-2-[2-[methanidyl(methoxy)phosphoryl]ethyl]pyrrolidin-1-yl]-8-oxooctanoate

C45H77NO7P- — CID 58271368

IUPAC[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 8-[(4R)-4-hydroxy-2-[2-[methanidyl(methoxy)phosphoryl]ethyl]pyrrolidin-1-yl]-8-oxooctanoate
SMILES[CH2-]P(=O)(CCC1C[C@@H](O)CN1C(=O)CCCCCCC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2)OC
InChIInChI=1S/C45H77NO7P/c1-32(2)18-15-19-33(3)20-16-21-34(4)22-17-27-45(8)28-25-40-37(7)43(35(5)36(6)44(40)53-45)52-42(49)24-14-12-11-13-23-41(48)46-31-39(47)30-38(46)26-29-54(10,50)51-9/h32-34,38-39,47H,10-31H2,1-9H3/q-1/t33-,34-,38?,39-,45-,54?/m1/s1
InChIKeyVRHJKDPVJRTROS-FQFQZLKBSA-N
MW775.08 g/mol
LogP11.45
Rot. Bonds24

About [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 8-[(4R)-4-hydroxy-2-[2-[methanidyl(methoxy)phosphoryl]ethyl]pyrrolidin-1-yl]-8-oxooctanoate

[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 8-[(4R)-4-hydroxy-2-[2-[methanidyl(methoxy)phosphoryl]ethyl]pyrrolidin-1-yl]-8-oxooctanoate (PubChem CID 58271368) has the molecular formula C45H77NO7P- and a molecular weight of 775.08 g/mol. Its IUPAC name is [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 8-[(4R)-4-hydroxy-2-[2-[methanidyl(methoxy)phosphoryl]ethyl]pyrrolidin-1-yl]-8-oxooctanoate.

Molecular Properties

Compound Name[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 8-[(4R)-4-hydroxy-2-[2-[methanidyl(methoxy)phosphoryl]ethyl]pyrrolidin-1-yl]-8-oxooctanoate
PubChem CID58271368
Molecular FormulaC45H77NO7P-
Molecular Weight775.08 g/mol
Exact Mass774.54
IUPAC Name[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 8-[(4R)-4-hydroxy-2-[2-[methanidyl(methoxy)phosphoryl]ethyl]pyrrolidin-1-yl]-8-oxooctanoate
SMILES[CH2-]P(=O)(CCC1C[C@@H](O)CN1C(=O)CCCCCCC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2)OC
InChIInChI=1S/C45H77NO7P/c1-32(2)18-15-19-33(3)20-16-21-34(4)22-17-27-45(8)28-25-40-37(7)43(35(5)36(6)44(40)53-45)52-42(49)24-14-12-11-13-23-41(48)46-31-39(47)30-38(46)26-29-54(10,50)51-9/h32-34,38-39,47H,10-31H2,1-9H3/q-1/t33-,34-,38?,39-,45-,54?/m1/s1
InChIKeyVRHJKDPVJRTROS-FQFQZLKBSA-N
XLogP11.45
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.08
LogP ≤ 511.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 8-[(4R)-4-hydroxy-2-[2-[methanidyl(methoxy)phosphoryl]ethyl]pyrrolidin-1-yl]-8-oxooctanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 8-[(4R)-4-hydroxy-2-[2-[methanidyl(methoxy)phosphoryl]ethyl]pyrrolidin-1-yl]-8-oxooctanoate?
The IUPAC name of [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 8-[(4R)-4-hydroxy-2-[2-[methanidyl(methoxy)phosphoryl]ethyl]pyrrolidin-1-yl]-8-oxooctanoate (CID 58271368) is [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 8-[(4R)-4-hydroxy-2-[2-[methanidyl(methoxy)phosphoryl]ethyl]pyrrolidin-1-yl]-8-oxooctanoate.
What is the SMILES notation for [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 8-[(4R)-4-hydroxy-2-[2-[methanidyl(methoxy)phosphoryl]ethyl]pyrrolidin-1-yl]-8-oxooctanoate?
The canonical SMILES for [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 8-[(4R)-4-hydroxy-2-[2-[methanidyl(methoxy)phosphoryl]ethyl]pyrrolidin-1-yl]-8-oxooctanoate is [CH2-]P(=O)(CCC1C[C@@H](O)CN1C(=O)CCCCCCC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2)OC.
What is the InChIKey of [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 8-[(4R)-4-hydroxy-2-[2-[methanidyl(methoxy)phosphoryl]ethyl]pyrrolidin-1-yl]-8-oxooctanoate?
The InChIKey is VRHJKDPVJRTROS-FQFQZLKBSA-N. The full InChI is InChI=1S/C45H77NO7P/c1-32(2)18-15-19-33(3)20-16-21-34(4)22-17-27-45(8)28-25-40-37(7)43(35(5)36(6)44(40)53-45)52-42(49)24-14-12-11-13-23-41(48)46-31-39(47)30-38(46)26-29-54(10,50)51-9/h32-34,38-39,47H,10-31H2,1-9H3/q-1/t33-,34-,38?,39-,45-,54?/m1/s1.
What are the key properties of [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 8-[(4R)-4-hydroxy-2-[2-[methanidyl(methoxy)phosphoryl]ethyl]pyrrolidin-1-yl]-8-oxooctanoate?
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 8-[(4R)-4-hydroxy-2-[2-[methanidyl(methoxy)phosphoryl]ethyl]pyrrolidin-1-yl]-8-oxooctanoate has a molecular weight of 775.08 g/mol, XLogP of 11.45, 24 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 8-[(4R)-4-hydroxy-2-[2-[methanidyl(methoxy)phosphoryl]ethyl]pyrrolidin-1-yl]-8-oxooctanoate is sourced from PubChem (CID 58271368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).