(2S,5S,7R,8S,15S)-18-hydroxy-15-(hydroxymethyl)-17-methoxy-2-methyl-14-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadeca-1(18),11,16-trien-13-one

C20H24O5 — CID 127028077

IUPAC(2S,5S,7R,8S,15S)-18-hydroxy-15-(hydroxymethyl)-17-methoxy-2-methyl-14-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadeca-1(18),11,16-trien-13-one
SMILESCOc1c(O)c2c(c3c1[C@@H](CO)OC3=O)CC[C@H]1[C@@H]3C[C@@H]3CC[C@]21C
InChIInChI=1S/C20H24O5/c1-20-6-5-9-7-11(9)12(20)4-3-10-14-15(13(8-21)25-19(14)23)18(24-2)17(22)16(10)20/h9,11-13,21-22H,3-8H2,1-2H3/t9-,11+,12-,13+,20-/m0/s1
InChIKeyXGMDPEHOVDWIFI-ITFOVVRXSA-N
MW344.41 g/mol
LogP2.85
Rot. Bonds2

About (2S,5S,7R,8S,15S)-18-hydroxy-15-(hydroxymethyl)-17-methoxy-2-methyl-14-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadeca-1(18),11,16-trien-13-one

(2S,5S,7R,8S,15S)-18-hydroxy-15-(hydroxymethyl)-17-methoxy-2-methyl-14-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadeca-1(18),11,16-trien-13-one (PubChem CID 127028077) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is (2S,5S,7R,8S,15S)-18-hydroxy-15-(hydroxymethyl)-17-methoxy-2-methyl-14-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadeca-1(18),11,16-trien-13-one.

Molecular Properties

Compound Name(2S,5S,7R,8S,15S)-18-hydroxy-15-(hydroxymethyl)-17-methoxy-2-methyl-14-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadeca-1(18),11,16-trien-13-one
PubChem CID127028077
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name(2S,5S,7R,8S,15S)-18-hydroxy-15-(hydroxymethyl)-17-methoxy-2-methyl-14-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadeca-1(18),11,16-trien-13-one
SMILESCOc1c(O)c2c(c3c1[C@@H](CO)OC3=O)CC[C@H]1[C@@H]3C[C@@H]3CC[C@]21C
InChIInChI=1S/C20H24O5/c1-20-6-5-9-7-11(9)12(20)4-3-10-14-15(13(8-21)25-19(14)23)18(24-2)17(22)16(10)20/h9,11-13,21-22H,3-8H2,1-2H3/t9-,11+,12-,13+,20-/m0/s1
InChIKeyXGMDPEHOVDWIFI-ITFOVVRXSA-N
XLogP2.85
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,5S,7R,8S,15S)-18-hydroxy-15-(hydroxymethyl)-17-methoxy-2-methyl-14-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadeca-1(18),11,16-trien-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,7R,8S,15S)-18-hydroxy-15-(hydroxymethyl)-17-methoxy-2-methyl-14-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadeca-1(18),11,16-trien-13-one?
The IUPAC name of (2S,5S,7R,8S,15S)-18-hydroxy-15-(hydroxymethyl)-17-methoxy-2-methyl-14-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadeca-1(18),11,16-trien-13-one (CID 127028077) is (2S,5S,7R,8S,15S)-18-hydroxy-15-(hydroxymethyl)-17-methoxy-2-methyl-14-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadeca-1(18),11,16-trien-13-one.
What is the SMILES notation for (2S,5S,7R,8S,15S)-18-hydroxy-15-(hydroxymethyl)-17-methoxy-2-methyl-14-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadeca-1(18),11,16-trien-13-one?
The canonical SMILES for (2S,5S,7R,8S,15S)-18-hydroxy-15-(hydroxymethyl)-17-methoxy-2-methyl-14-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadeca-1(18),11,16-trien-13-one is COc1c(O)c2c(c3c1[C@@H](CO)OC3=O)CC[C@H]1[C@@H]3C[C@@H]3CC[C@]21C.
What is the InChIKey of (2S,5S,7R,8S,15S)-18-hydroxy-15-(hydroxymethyl)-17-methoxy-2-methyl-14-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadeca-1(18),11,16-trien-13-one?
The InChIKey is XGMDPEHOVDWIFI-ITFOVVRXSA-N. The full InChI is InChI=1S/C20H24O5/c1-20-6-5-9-7-11(9)12(20)4-3-10-14-15(13(8-21)25-19(14)23)18(24-2)17(22)16(10)20/h9,11-13,21-22H,3-8H2,1-2H3/t9-,11+,12-,13+,20-/m0/s1.
What are the key properties of (2S,5S,7R,8S,15S)-18-hydroxy-15-(hydroxymethyl)-17-methoxy-2-methyl-14-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadeca-1(18),11,16-trien-13-one?
(2S,5S,7R,8S,15S)-18-hydroxy-15-(hydroxymethyl)-17-methoxy-2-methyl-14-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadeca-1(18),11,16-trien-13-one has a molecular weight of 344.41 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,7R,8S,15S)-18-hydroxy-15-(hydroxymethyl)-17-methoxy-2-methyl-14-oxapentacyclo[9.7.0.02,8.05,7.012,16]octadeca-1(18),11,16-trien-13-one is sourced from PubChem (CID 127028077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).