[(7R,11S,12S,15S,21R,23S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-5-(2-oxo-2-prop-2-enoxyethyl)-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate

C43H66O15 — CID 123310287

IUPAC[(7R,11S,12S,15S,21R,23S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-5-(2-oxo-2-prop-2-enoxyethyl)-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
SMILESC=CCOC(=O)CC1CC2CC3CCC[C@@H](C[C@@H](O)CC(=O)OC(CO)C[C@@H]4CC(=CC(=O)OC)[C@H](OC(=O)CCCCCCC)[C@@](O)(O4)C(C)(C)C=C[C@@H](O1)O2)O3
InChIInChI=1S/C43H66O15/c1-6-8-9-10-11-15-36(46)57-41-28(20-37(47)51-5)19-34-25-35(27-44)54-39(49)22-29(45)21-30-13-12-14-31(53-30)23-32-24-33(26-38(48)52-18-7-2)56-40(55-32)16-17-42(3,4)43(41,50)58-34/h7,16-17,20,29-35,40-41,44-45,50H,2,6,8-15,18-19,21-27H2,1,3-5H3/t29-,30+,31?,32?,33?,34+,35?,40-,41+,43-/m1/s1
InChIKeyMMPMJGUNPMUTAQ-NESHCZPWSA-N
MW822.99 g/mol
LogP4.81
Rot. Bonds13

About [(7R,11S,12S,15S,21R,23S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-5-(2-oxo-2-prop-2-enoxyethyl)-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate

[(7R,11S,12S,15S,21R,23S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-5-(2-oxo-2-prop-2-enoxyethyl)-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate (PubChem CID 123310287) has the molecular formula C43H66O15 and a molecular weight of 822.99 g/mol. Its IUPAC name is [(7R,11S,12S,15S,21R,23S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-5-(2-oxo-2-prop-2-enoxyethyl)-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate.

Molecular Properties

Compound Name[(7R,11S,12S,15S,21R,23S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-5-(2-oxo-2-prop-2-enoxyethyl)-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
PubChem CID123310287
Molecular FormulaC43H66O15
Molecular Weight822.99 g/mol
Exact Mass822.44
IUPAC Name[(7R,11S,12S,15S,21R,23S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-5-(2-oxo-2-prop-2-enoxyethyl)-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
SMILESC=CCOC(=O)CC1CC2CC3CCC[C@@H](C[C@@H](O)CC(=O)OC(CO)C[C@@H]4CC(=CC(=O)OC)[C@H](OC(=O)CCCCCCC)[C@@](O)(O4)C(C)(C)C=C[C@@H](O1)O2)O3
InChIInChI=1S/C43H66O15/c1-6-8-9-10-11-15-36(46)57-41-28(20-37(47)51-5)19-34-25-35(27-44)54-39(49)22-29(45)21-30-13-12-14-31(53-30)23-32-24-33(26-38(48)52-18-7-2)56-40(55-32)16-17-42(3,4)43(41,50)58-34/h7,16-17,20,29-35,40-41,44-45,50H,2,6,8-15,18-19,21-27H2,1,3-5H3/t29-,30+,31?,32?,33?,34+,35?,40-,41+,43-/m1/s1
InChIKeyMMPMJGUNPMUTAQ-NESHCZPWSA-N
XLogP4.81
TPSA202.81 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.99
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(7R,11S,12S,15S,21R,23S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-5-(2-oxo-2-prop-2-enoxyethyl)-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7R,11S,12S,15S,21R,23S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-5-(2-oxo-2-prop-2-enoxyethyl)-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate?
The IUPAC name of [(7R,11S,12S,15S,21R,23S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-5-(2-oxo-2-prop-2-enoxyethyl)-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate (CID 123310287) is [(7R,11S,12S,15S,21R,23S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-5-(2-oxo-2-prop-2-enoxyethyl)-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate.
What is the SMILES notation for [(7R,11S,12S,15S,21R,23S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-5-(2-oxo-2-prop-2-enoxyethyl)-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate?
The canonical SMILES for [(7R,11S,12S,15S,21R,23S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-5-(2-oxo-2-prop-2-enoxyethyl)-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate is C=CCOC(=O)CC1CC2CC3CCC[C@@H](C[C@@H](O)CC(=O)OC(CO)C[C@@H]4CC(=CC(=O)OC)[C@H](OC(=O)CCCCCCC)[C@@](O)(O4)C(C)(C)C=C[C@@H](O1)O2)O3.
What is the InChIKey of [(7R,11S,12S,15S,21R,23S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-5-(2-oxo-2-prop-2-enoxyethyl)-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate?
The InChIKey is MMPMJGUNPMUTAQ-NESHCZPWSA-N. The full InChI is InChI=1S/C43H66O15/c1-6-8-9-10-11-15-36(46)57-41-28(20-37(47)51-5)19-34-25-35(27-44)54-39(49)22-29(45)21-30-13-12-14-31(53-30)23-32-24-33(26-38(48)52-18-7-2)56-40(55-32)16-17-42(3,4)43(41,50)58-34/h7,16-17,20,29-35,40-41,44-45,50H,2,6,8-15,18-19,21-27H2,1,3-5H3/t29-,30+,31?,32?,33?,34+,35?,40-,41+,43-/m1/s1.
What are the key properties of [(7R,11S,12S,15S,21R,23S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-5-(2-oxo-2-prop-2-enoxyethyl)-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate?
[(7R,11S,12S,15S,21R,23S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-5-(2-oxo-2-prop-2-enoxyethyl)-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate has a molecular weight of 822.99 g/mol, XLogP of 4.81, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,11S,12S,15S,21R,23S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-5-(2-oxo-2-prop-2-enoxyethyl)-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate is sourced from PubChem (CID 123310287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).