(18R,27R)-18,27-dihydroxy-18,27-bis[2-[2-(2-phenylethynyl)phenyl]ethynyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-one

C59H32O3 — CID 139090519

IUPAC(18R,27R)-18,27-dihydroxy-18,27-bis[2-[2-(2-phenylethynyl)phenyl]ethynyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-one
SMILESO=C1c2ccccc2-c2c1c1c(c3c2[C@@](O)(C#Cc2ccccc2C#Cc2ccccc2)c2ccccc2-3)[C@@](O)(C#Cc2ccccc2C#Cc2ccccc2)c2ccccc2-1
InChIInChI=1S/C59H32O3/c60-57-46-26-12-11-25-45(46)51-54(57)52-47-27-13-15-29-49(47)58(61,37-35-43-23-9-7-21-41(43)33-31-39-17-3-1-4-18-39)56(52)53-48-28-14-16-30-50(48)59(62,55(51)53)38-36-44-24-10-8-22-42(44)34-32-40-19-5-2-6-20-40/h1-30,61-62H/t58-,59-/m1/s1
InChIKeyFIMFPBDZCVFZFR-LPSHHRBJSA-N
MW788.90 g/mol
LogP10.23
Rot. Bonds

About (18R,27R)-18,27-dihydroxy-18,27-bis[2-[2-(2-phenylethynyl)phenyl]ethynyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-one

(18R,27R)-18,27-dihydroxy-18,27-bis[2-[2-(2-phenylethynyl)phenyl]ethynyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-one (PubChem CID 139090519) has the molecular formula C59H32O3 and a molecular weight of 788.90 g/mol. Its IUPAC name is (18R,27R)-18,27-dihydroxy-18,27-bis[2-[2-(2-phenylethynyl)phenyl]ethynyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-one.

Molecular Properties

Compound Name(18R,27R)-18,27-dihydroxy-18,27-bis[2-[2-(2-phenylethynyl)phenyl]ethynyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-one
PubChem CID139090519
Molecular FormulaC59H32O3
Molecular Weight788.90 g/mol
Exact Mass788.24
IUPAC Name(18R,27R)-18,27-dihydroxy-18,27-bis[2-[2-(2-phenylethynyl)phenyl]ethynyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-one
SMILESO=C1c2ccccc2-c2c1c1c(c3c2[C@@](O)(C#Cc2ccccc2C#Cc2ccccc2)c2ccccc2-3)[C@@](O)(C#Cc2ccccc2C#Cc2ccccc2)c2ccccc2-1
InChIInChI=1S/C59H32O3/c60-57-46-26-12-11-25-45(46)51-54(57)52-47-27-13-15-29-49(47)58(61,37-35-43-23-9-7-21-41(43)33-31-39-17-3-1-4-18-39)56(52)53-48-28-14-16-30-50(48)59(62,55(51)53)38-36-44-24-10-8-22-42(44)34-32-40-19-5-2-6-20-40/h1-30,61-62H/t58-,59-/m1/s1
InChIKeyFIMFPBDZCVFZFR-LPSHHRBJSA-N
XLogP10.23
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.90
LogP ≤ 510.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (18R,27R)-18,27-dihydroxy-18,27-bis[2-[2-(2-phenylethynyl)phenyl]ethynyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (18R,27R)-18,27-dihydroxy-18,27-bis[2-[2-(2-phenylethynyl)phenyl]ethynyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-one?
The IUPAC name of (18R,27R)-18,27-dihydroxy-18,27-bis[2-[2-(2-phenylethynyl)phenyl]ethynyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-one (CID 139090519) is (18R,27R)-18,27-dihydroxy-18,27-bis[2-[2-(2-phenylethynyl)phenyl]ethynyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-one.
What is the SMILES notation for (18R,27R)-18,27-dihydroxy-18,27-bis[2-[2-(2-phenylethynyl)phenyl]ethynyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-one?
The canonical SMILES for (18R,27R)-18,27-dihydroxy-18,27-bis[2-[2-(2-phenylethynyl)phenyl]ethynyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-one is O=C1c2ccccc2-c2c1c1c(c3c2[C@@](O)(C#Cc2ccccc2C#Cc2ccccc2)c2ccccc2-3)[C@@](O)(C#Cc2ccccc2C#Cc2ccccc2)c2ccccc2-1.
What is the InChIKey of (18R,27R)-18,27-dihydroxy-18,27-bis[2-[2-(2-phenylethynyl)phenyl]ethynyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-one?
The InChIKey is FIMFPBDZCVFZFR-LPSHHRBJSA-N. The full InChI is InChI=1S/C59H32O3/c60-57-46-26-12-11-25-45(46)51-54(57)52-47-27-13-15-29-49(47)58(61,37-35-43-23-9-7-21-41(43)33-31-39-17-3-1-4-18-39)56(52)53-48-28-14-16-30-50(48)59(62,55(51)53)38-36-44-24-10-8-22-42(44)34-32-40-19-5-2-6-20-40/h1-30,61-62H/t58-,59-/m1/s1.
What are the key properties of (18R,27R)-18,27-dihydroxy-18,27-bis[2-[2-(2-phenylethynyl)phenyl]ethynyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-one?
(18R,27R)-18,27-dihydroxy-18,27-bis[2-[2-(2-phenylethynyl)phenyl]ethynyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-one has a molecular weight of 788.90 g/mol, XLogP of 10.23, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (18R,27R)-18,27-dihydroxy-18,27-bis[2-[2-(2-phenylethynyl)phenyl]ethynyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-one is sourced from PubChem (CID 139090519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).