(1S,2R,3R,6S,7S,8R,11R,14R,15R,19R)-2-hydroxy-14-[(2-hydroxyphenyl)methyl]-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one

C29H36O4 — CID 162807003

IUPAC(1S,2R,3R,6S,7S,8R,11R,14R,15R,19R)-2-hydroxy-14-[(2-hydroxyphenyl)methyl]-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one
SMILESCO[C@@H]1CC(=O)[C@H]2[C@@H]3[C@@H]4CC[C@]56CC[C@H](Cc7ccccc7O)[C@@H]5C=CC[C@@](C4)([C@@]12O)[C@]36C
InChIInChI=1S/C29H36O4/c1-26-24-19-10-13-27(26)12-9-17(14-18-6-3-4-8-21(18)30)20(27)7-5-11-28(26,16-19)29(32)23(33-2)15-22(31)25(24)29/h3-8,17,19-20,23-25,30,32H,9-16H2,1-2H3/t17-,19-,20+,23-,24+,25+,26-,27-,28+,29-/m1/s1
InChIKeyJUEWPUQGNLHJDO-BQZDCOFUSA-N
MW448.60 g/mol
LogP4.68
Rot. Bonds3

About (1S,2R,3R,6S,7S,8R,11R,14R,15R,19R)-2-hydroxy-14-[(2-hydroxyphenyl)methyl]-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one

(1S,2R,3R,6S,7S,8R,11R,14R,15R,19R)-2-hydroxy-14-[(2-hydroxyphenyl)methyl]-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one (PubChem CID 162807003) has the molecular formula C29H36O4 and a molecular weight of 448.60 g/mol. Its IUPAC name is (1S,2R,3R,6S,7S,8R,11R,14R,15R,19R)-2-hydroxy-14-[(2-hydroxyphenyl)methyl]-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one.

Molecular Properties

Compound Name(1S,2R,3R,6S,7S,8R,11R,14R,15R,19R)-2-hydroxy-14-[(2-hydroxyphenyl)methyl]-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one
PubChem CID162807003
Molecular FormulaC29H36O4
Molecular Weight448.60 g/mol
Exact Mass448.26
IUPAC Name(1S,2R,3R,6S,7S,8R,11R,14R,15R,19R)-2-hydroxy-14-[(2-hydroxyphenyl)methyl]-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one
SMILESCO[C@@H]1CC(=O)[C@H]2[C@@H]3[C@@H]4CC[C@]56CC[C@H](Cc7ccccc7O)[C@@H]5C=CC[C@@](C4)([C@@]12O)[C@]36C
InChIInChI=1S/C29H36O4/c1-26-24-19-10-13-27(26)12-9-17(14-18-6-3-4-8-21(18)30)20(27)7-5-11-28(26,16-19)29(32)23(33-2)15-22(31)25(24)29/h3-8,17,19-20,23-25,30,32H,9-16H2,1-2H3/t17-,19-,20+,23-,24+,25+,26-,27-,28+,29-/m1/s1
InChIKeyJUEWPUQGNLHJDO-BQZDCOFUSA-N
XLogP4.68
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,6S,7S,8R,11R,14R,15R,19R)-2-hydroxy-14-[(2-hydroxyphenyl)methyl]-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,6S,7S,8R,11R,14R,15R,19R)-2-hydroxy-14-[(2-hydroxyphenyl)methyl]-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one?
The IUPAC name of (1S,2R,3R,6S,7S,8R,11R,14R,15R,19R)-2-hydroxy-14-[(2-hydroxyphenyl)methyl]-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one (CID 162807003) is (1S,2R,3R,6S,7S,8R,11R,14R,15R,19R)-2-hydroxy-14-[(2-hydroxyphenyl)methyl]-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one.
What is the SMILES notation for (1S,2R,3R,6S,7S,8R,11R,14R,15R,19R)-2-hydroxy-14-[(2-hydroxyphenyl)methyl]-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one?
The canonical SMILES for (1S,2R,3R,6S,7S,8R,11R,14R,15R,19R)-2-hydroxy-14-[(2-hydroxyphenyl)methyl]-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one is CO[C@@H]1CC(=O)[C@H]2[C@@H]3[C@@H]4CC[C@]56CC[C@H](Cc7ccccc7O)[C@@H]5C=CC[C@@](C4)([C@@]12O)[C@]36C.
What is the InChIKey of (1S,2R,3R,6S,7S,8R,11R,14R,15R,19R)-2-hydroxy-14-[(2-hydroxyphenyl)methyl]-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one?
The InChIKey is JUEWPUQGNLHJDO-BQZDCOFUSA-N. The full InChI is InChI=1S/C29H36O4/c1-26-24-19-10-13-27(26)12-9-17(14-18-6-3-4-8-21(18)30)20(27)7-5-11-28(26,16-19)29(32)23(33-2)15-22(31)25(24)29/h3-8,17,19-20,23-25,30,32H,9-16H2,1-2H3/t17-,19-,20+,23-,24+,25+,26-,27-,28+,29-/m1/s1.
What are the key properties of (1S,2R,3R,6S,7S,8R,11R,14R,15R,19R)-2-hydroxy-14-[(2-hydroxyphenyl)methyl]-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one?
(1S,2R,3R,6S,7S,8R,11R,14R,15R,19R)-2-hydroxy-14-[(2-hydroxyphenyl)methyl]-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one has a molecular weight of 448.60 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,6S,7S,8R,11R,14R,15R,19R)-2-hydroxy-14-[(2-hydroxyphenyl)methyl]-3-methoxy-19-methylhexacyclo[9.7.1.11,8.02,6.07,19.011,15]icos-16-en-5-one is sourced from PubChem (CID 162807003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).