(1R,4R,5R,8R,12S,14R,15S,16R,19S)-8,14,15-trihydroxy-4-[2-[5-hydroxy-2-(2-hydroxyethyl)phenyl]ethyl]-5-[(1R)-1-hydroxy-1-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-19-methylpentacyclo[10.6.1.01,9.04,8.016,19]nonadec-9-en-11-one

C39H56O8 — CID 162824332

IUPAC(1R,4R,5R,8R,12S,14R,15S,16R,19S)-8,14,15-trihydroxy-4-[2-[5-hydroxy-2-(2-hydroxyethyl)phenyl]ethyl]-5-[(1R)-1-hydroxy-1-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-19-methylpentacyclo[10.6.1.01,9.04,8.016,19]nonadec-9-en-11-one
SMILESCC(C)[C@@H](C)[C@H]1O[C@H]1[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@H]4C[C@@H](O)[C@@H](O)[C@@H]5CC[C@@]3(CC[C@]12CCc1cc(O)ccc1CCO)[C@]45C
InChIInChI=1S/C39H56O8/c1-21(2)22(3)33-34(47-33)36(5,45)30-10-14-39(46)31-20-28(42)27-19-29(43)32(44)26-9-13-37(31,35(26,27)4)15-16-38(30,39)12-8-24-18-25(41)7-6-23(24)11-17-40/h6-7,18,20-22,26-27,29-30,32-34,40-41,43-46H,8-17,19H2,1-5H3/t22-,26+,27-,29-,30+,32+,33-,34-,35+,36-,37+,38-,39+/m1/s1
InChIKeyBCPRDMJKYDIPSH-BRJBYAFYSA-N
MW652.87 g/mol
LogP4.24
Rot. Bonds9

About (1R,4R,5R,8R,12S,14R,15S,16R,19S)-8,14,15-trihydroxy-4-[2-[5-hydroxy-2-(2-hydroxyethyl)phenyl]ethyl]-5-[(1R)-1-hydroxy-1-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-19-methylpentacyclo[10.6.1.01,9.04,8.016,19]nonadec-9-en-11-one

(1R,4R,5R,8R,12S,14R,15S,16R,19S)-8,14,15-trihydroxy-4-[2-[5-hydroxy-2-(2-hydroxyethyl)phenyl]ethyl]-5-[(1R)-1-hydroxy-1-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-19-methylpentacyclo[10.6.1.01,9.04,8.016,19]nonadec-9-en-11-one (PubChem CID 162824332) has the molecular formula C39H56O8 and a molecular weight of 652.87 g/mol. Its IUPAC name is (1R,4R,5R,8R,12S,14R,15S,16R,19S)-8,14,15-trihydroxy-4-[2-[5-hydroxy-2-(2-hydroxyethyl)phenyl]ethyl]-5-[(1R)-1-hydroxy-1-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-19-methylpentacyclo[10.6.1.01,9.04,8.016,19]nonadec-9-en-11-one.

Molecular Properties

Compound Name(1R,4R,5R,8R,12S,14R,15S,16R,19S)-8,14,15-trihydroxy-4-[2-[5-hydroxy-2-(2-hydroxyethyl)phenyl]ethyl]-5-[(1R)-1-hydroxy-1-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-19-methylpentacyclo[10.6.1.01,9.04,8.016,19]nonadec-9-en-11-one
PubChem CID162824332
Molecular FormulaC39H56O8
Molecular Weight652.87 g/mol
Exact Mass652.40
IUPAC Name(1R,4R,5R,8R,12S,14R,15S,16R,19S)-8,14,15-trihydroxy-4-[2-[5-hydroxy-2-(2-hydroxyethyl)phenyl]ethyl]-5-[(1R)-1-hydroxy-1-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-19-methylpentacyclo[10.6.1.01,9.04,8.016,19]nonadec-9-en-11-one
SMILESCC(C)[C@@H](C)[C@H]1O[C@H]1[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@H]4C[C@@H](O)[C@@H](O)[C@@H]5CC[C@@]3(CC[C@]12CCc1cc(O)ccc1CCO)[C@]45C
InChIInChI=1S/C39H56O8/c1-21(2)22(3)33-34(47-33)36(5,45)30-10-14-39(46)31-20-28(42)27-19-29(43)32(44)26-9-13-37(31,35(26,27)4)15-16-38(30,39)12-8-24-18-25(41)7-6-23(24)11-17-40/h6-7,18,20-22,26-27,29-30,32-34,40-41,43-46H,8-17,19H2,1-5H3/t22-,26+,27-,29-,30+,32+,33-,34-,35+,36-,37+,38-,39+/m1/s1
InChIKeyBCPRDMJKYDIPSH-BRJBYAFYSA-N
XLogP4.24
TPSA150.98 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.87
LogP ≤ 54.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,4R,5R,8R,12S,14R,15S,16R,19S)-8,14,15-trihydroxy-4-[2-[5-hydroxy-2-(2-hydroxyethyl)phenyl]ethyl]-5-[(1R)-1-hydroxy-1-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-19-methylpentacyclo[10.6.1.01,9.04,8.016,19]nonadec-9-en-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R,8R,12S,14R,15S,16R,19S)-8,14,15-trihydroxy-4-[2-[5-hydroxy-2-(2-hydroxyethyl)phenyl]ethyl]-5-[(1R)-1-hydroxy-1-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-19-methylpentacyclo[10.6.1.01,9.04,8.016,19]nonadec-9-en-11-one?
The IUPAC name of (1R,4R,5R,8R,12S,14R,15S,16R,19S)-8,14,15-trihydroxy-4-[2-[5-hydroxy-2-(2-hydroxyethyl)phenyl]ethyl]-5-[(1R)-1-hydroxy-1-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-19-methylpentacyclo[10.6.1.01,9.04,8.016,19]nonadec-9-en-11-one (CID 162824332) is (1R,4R,5R,8R,12S,14R,15S,16R,19S)-8,14,15-trihydroxy-4-[2-[5-hydroxy-2-(2-hydroxyethyl)phenyl]ethyl]-5-[(1R)-1-hydroxy-1-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-19-methylpentacyclo[10.6.1.01,9.04,8.016,19]nonadec-9-en-11-one.
What is the SMILES notation for (1R,4R,5R,8R,12S,14R,15S,16R,19S)-8,14,15-trihydroxy-4-[2-[5-hydroxy-2-(2-hydroxyethyl)phenyl]ethyl]-5-[(1R)-1-hydroxy-1-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-19-methylpentacyclo[10.6.1.01,9.04,8.016,19]nonadec-9-en-11-one?
The canonical SMILES for (1R,4R,5R,8R,12S,14R,15S,16R,19S)-8,14,15-trihydroxy-4-[2-[5-hydroxy-2-(2-hydroxyethyl)phenyl]ethyl]-5-[(1R)-1-hydroxy-1-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-19-methylpentacyclo[10.6.1.01,9.04,8.016,19]nonadec-9-en-11-one is CC(C)[C@@H](C)[C@H]1O[C@H]1[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@H]4C[C@@H](O)[C@@H](O)[C@@H]5CC[C@@]3(CC[C@]12CCc1cc(O)ccc1CCO)[C@]45C.
What is the InChIKey of (1R,4R,5R,8R,12S,14R,15S,16R,19S)-8,14,15-trihydroxy-4-[2-[5-hydroxy-2-(2-hydroxyethyl)phenyl]ethyl]-5-[(1R)-1-hydroxy-1-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-19-methylpentacyclo[10.6.1.01,9.04,8.016,19]nonadec-9-en-11-one?
The InChIKey is BCPRDMJKYDIPSH-BRJBYAFYSA-N. The full InChI is InChI=1S/C39H56O8/c1-21(2)22(3)33-34(47-33)36(5,45)30-10-14-39(46)31-20-28(42)27-19-29(43)32(44)26-9-13-37(31,35(26,27)4)15-16-38(30,39)12-8-24-18-25(41)7-6-23(24)11-17-40/h6-7,18,20-22,26-27,29-30,32-34,40-41,43-46H,8-17,19H2,1-5H3/t22-,26+,27-,29-,30+,32+,33-,34-,35+,36-,37+,38-,39+/m1/s1.
What are the key properties of (1R,4R,5R,8R,12S,14R,15S,16R,19S)-8,14,15-trihydroxy-4-[2-[5-hydroxy-2-(2-hydroxyethyl)phenyl]ethyl]-5-[(1R)-1-hydroxy-1-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-19-methylpentacyclo[10.6.1.01,9.04,8.016,19]nonadec-9-en-11-one?
(1R,4R,5R,8R,12S,14R,15S,16R,19S)-8,14,15-trihydroxy-4-[2-[5-hydroxy-2-(2-hydroxyethyl)phenyl]ethyl]-5-[(1R)-1-hydroxy-1-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-19-methylpentacyclo[10.6.1.01,9.04,8.016,19]nonadec-9-en-11-one has a molecular weight of 652.87 g/mol, XLogP of 4.24, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R,8R,12S,14R,15S,16R,19S)-8,14,15-trihydroxy-4-[2-[5-hydroxy-2-(2-hydroxyethyl)phenyl]ethyl]-5-[(1R)-1-hydroxy-1-[(2R,3R)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-19-methylpentacyclo[10.6.1.01,9.04,8.016,19]nonadec-9-en-11-one is sourced from PubChem (CID 162824332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).