1-O-[4-[2-[7-(diethylamino)-2-oxochromen-3-yl]acetyl]oxybutyl] 5-O-[(1S,2S,5S,8R,9R,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] pentanedioate

C44H57NO13 — CID 127048951

IUPAC1-O-[4-[2-[7-(diethylamino)-2-oxochromen-3-yl]acetyl]oxybutyl] 5-O-[(1S,2S,5S,8R,9R,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] pentanedioate
SMILESC=C1C(=O)[C@]23[C@H](OC(=O)CCCC(=O)OCCCCOC(=O)Cc4cc5ccc(N(CC)CC)cc5oc4=O)[C@H]1CC[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O
InChIInChI=1S/C44H57NO13/c1-6-45(7-2)28-14-13-26-21-27(40(52)57-30(26)23-28)22-35(49)55-20-9-8-19-54-33(47)11-10-12-34(48)58-39-29-15-16-31-42-24-56-44(53,43(31,39)37(50)25(29)3)38(51)36(42)41(4,5)18-17-32(42)46/h13-14,21,23,29,31-32,36,38-39,46,51,53H,3,6-12,15-20,22,24H2,1-2,4-5H3/t29-,31-,32-,36+,38-,39+,42+,43-,44-/m0/s1
InChIKeyAMAYTWSCBSRBLN-MSVDPWMWSA-N
MW807.93 g/mol
LogP4.16
Rot. Bonds15

About 1-O-[4-[2-[7-(diethylamino)-2-oxochromen-3-yl]acetyl]oxybutyl] 5-O-[(1S,2S,5S,8R,9R,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] pentanedioate

1-O-[4-[2-[7-(diethylamino)-2-oxochromen-3-yl]acetyl]oxybutyl] 5-O-[(1S,2S,5S,8R,9R,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] pentanedioate (PubChem CID 127048951) has the molecular formula C44H57NO13 and a molecular weight of 807.93 g/mol. Its IUPAC name is 1-O-[4-[2-[7-(diethylamino)-2-oxochromen-3-yl]acetyl]oxybutyl] 5-O-[(1S,2S,5S,8R,9R,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] pentanedioate.

Molecular Properties

Compound Name1-O-[4-[2-[7-(diethylamino)-2-oxochromen-3-yl]acetyl]oxybutyl] 5-O-[(1S,2S,5S,8R,9R,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] pentanedioate
PubChem CID127048951
Molecular FormulaC44H57NO13
Molecular Weight807.93 g/mol
Exact Mass807.38
IUPAC Name1-O-[4-[2-[7-(diethylamino)-2-oxochromen-3-yl]acetyl]oxybutyl] 5-O-[(1S,2S,5S,8R,9R,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] pentanedioate
SMILESC=C1C(=O)[C@]23[C@H](OC(=O)CCCC(=O)OCCCCOC(=O)Cc4cc5ccc(N(CC)CC)cc5oc4=O)[C@H]1CC[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O
InChIInChI=1S/C44H57NO13/c1-6-45(7-2)28-14-13-26-21-27(40(52)57-30(26)23-28)22-35(49)55-20-9-8-19-54-33(47)11-10-12-34(48)58-39-29-15-16-31-42-24-56-44(53,43(31,39)37(50)25(29)3)38(51)36(42)41(4,5)18-17-32(42)46/h13-14,21,23,29,31-32,36,38-39,46,51,53H,3,6-12,15-20,22,24H2,1-2,4-5H3/t29-,31-,32-,36+,38-,39+,42+,43-,44-/m0/s1
InChIKeyAMAYTWSCBSRBLN-MSVDPWMWSA-N
XLogP4.16
TPSA199.34 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.93
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-O-[4-[2-[7-(diethylamino)-2-oxochromen-3-yl]acetyl]oxybutyl] 5-O-[(1S,2S,5S,8R,9R,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] pentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[4-[2-[7-(diethylamino)-2-oxochromen-3-yl]acetyl]oxybutyl] 5-O-[(1S,2S,5S,8R,9R,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] pentanedioate?
The IUPAC name of 1-O-[4-[2-[7-(diethylamino)-2-oxochromen-3-yl]acetyl]oxybutyl] 5-O-[(1S,2S,5S,8R,9R,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] pentanedioate (CID 127048951) is 1-O-[4-[2-[7-(diethylamino)-2-oxochromen-3-yl]acetyl]oxybutyl] 5-O-[(1S,2S,5S,8R,9R,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] pentanedioate.
What is the SMILES notation for 1-O-[4-[2-[7-(diethylamino)-2-oxochromen-3-yl]acetyl]oxybutyl] 5-O-[(1S,2S,5S,8R,9R,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] pentanedioate?
The canonical SMILES for 1-O-[4-[2-[7-(diethylamino)-2-oxochromen-3-yl]acetyl]oxybutyl] 5-O-[(1S,2S,5S,8R,9R,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] pentanedioate is C=C1C(=O)[C@]23[C@H](OC(=O)CCCC(=O)OCCCCOC(=O)Cc4cc5ccc(N(CC)CC)cc5oc4=O)[C@H]1CC[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O.
What is the InChIKey of 1-O-[4-[2-[7-(diethylamino)-2-oxochromen-3-yl]acetyl]oxybutyl] 5-O-[(1S,2S,5S,8R,9R,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] pentanedioate?
The InChIKey is AMAYTWSCBSRBLN-MSVDPWMWSA-N. The full InChI is InChI=1S/C44H57NO13/c1-6-45(7-2)28-14-13-26-21-27(40(52)57-30(26)23-28)22-35(49)55-20-9-8-19-54-33(47)11-10-12-34(48)58-39-29-15-16-31-42-24-56-44(53,43(31,39)37(50)25(29)3)38(51)36(42)41(4,5)18-17-32(42)46/h13-14,21,23,29,31-32,36,38-39,46,51,53H,3,6-12,15-20,22,24H2,1-2,4-5H3/t29-,31-,32-,36+,38-,39+,42+,43-,44-/m0/s1.
What are the key properties of 1-O-[4-[2-[7-(diethylamino)-2-oxochromen-3-yl]acetyl]oxybutyl] 5-O-[(1S,2S,5S,8R,9R,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] pentanedioate?
1-O-[4-[2-[7-(diethylamino)-2-oxochromen-3-yl]acetyl]oxybutyl] 5-O-[(1S,2S,5S,8R,9R,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] pentanedioate has a molecular weight of 807.93 g/mol, XLogP of 4.16, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-[2-[7-(diethylamino)-2-oxochromen-3-yl]acetyl]oxybutyl] 5-O-[(1S,2S,5S,8R,9R,10S,11R,15S,18R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] pentanedioate is sourced from PubChem (CID 127048951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).