(7S,16S)-7-ethyl-11,20-dihydroxy-16-(2-hydroxypropan-2-yl)-7-methyl-2,8,17-trioxapentacyclo[12.9.0.03,12.04,9.018,23]tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-one

C26H26O7 — CID 162938781

IUPAC(7S,16S)-7-ethyl-11,20-dihydroxy-16-(2-hydroxypropan-2-yl)-7-methyl-2,8,17-trioxapentacyclo[12.9.0.03,12.04,9.018,23]tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-one
SMILESCC[C@@]1(C)C=Cc2c(cc(O)c3c(=O)c4c(oc23)-c2ccc(O)cc2O[C@H](C(C)(C)O)C4)O1
InChIInChI=1S/C26H26O7/c1-5-26(4)9-8-15-19(33-26)12-17(28)21-22(29)16-11-20(25(2,3)30)31-18-10-13(27)6-7-14(18)23(16)32-24(15)21/h6-10,12,20,27-28,30H,5,11H2,1-4H3/t20-,26-/m0/s1
InChIKeySQUSRPSDGQAMRV-FNZWTVRRSA-N
MW450.49 g/mol
LogP4.52
Rot. Bonds2

About (7S,16S)-7-ethyl-11,20-dihydroxy-16-(2-hydroxypropan-2-yl)-7-methyl-2,8,17-trioxapentacyclo[12.9.0.03,12.04,9.018,23]tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-one

(7S,16S)-7-ethyl-11,20-dihydroxy-16-(2-hydroxypropan-2-yl)-7-methyl-2,8,17-trioxapentacyclo[12.9.0.03,12.04,9.018,23]tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-one (PubChem CID 162938781) has the molecular formula C26H26O7 and a molecular weight of 450.49 g/mol. Its IUPAC name is (7S,16S)-7-ethyl-11,20-dihydroxy-16-(2-hydroxypropan-2-yl)-7-methyl-2,8,17-trioxapentacyclo[12.9.0.03,12.04,9.018,23]tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-one.

Molecular Properties

Compound Name(7S,16S)-7-ethyl-11,20-dihydroxy-16-(2-hydroxypropan-2-yl)-7-methyl-2,8,17-trioxapentacyclo[12.9.0.03,12.04,9.018,23]tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-one
PubChem CID162938781
Molecular FormulaC26H26O7
Molecular Weight450.49 g/mol
Exact Mass450.17
IUPAC Name(7S,16S)-7-ethyl-11,20-dihydroxy-16-(2-hydroxypropan-2-yl)-7-methyl-2,8,17-trioxapentacyclo[12.9.0.03,12.04,9.018,23]tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-one
SMILESCC[C@@]1(C)C=Cc2c(cc(O)c3c(=O)c4c(oc23)-c2ccc(O)cc2O[C@H](C(C)(C)O)C4)O1
InChIInChI=1S/C26H26O7/c1-5-26(4)9-8-15-19(33-26)12-17(28)21-22(29)16-11-20(25(2,3)30)31-18-10-13(27)6-7-14(18)23(16)32-24(15)21/h6-10,12,20,27-28,30H,5,11H2,1-4H3/t20-,26-/m0/s1
InChIKeySQUSRPSDGQAMRV-FNZWTVRRSA-N
XLogP4.52
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (7S,16S)-7-ethyl-11,20-dihydroxy-16-(2-hydroxypropan-2-yl)-7-methyl-2,8,17-trioxapentacyclo[12.9.0.03,12.04,9.018,23]tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,16S)-7-ethyl-11,20-dihydroxy-16-(2-hydroxypropan-2-yl)-7-methyl-2,8,17-trioxapentacyclo[12.9.0.03,12.04,9.018,23]tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-one?
The IUPAC name of (7S,16S)-7-ethyl-11,20-dihydroxy-16-(2-hydroxypropan-2-yl)-7-methyl-2,8,17-trioxapentacyclo[12.9.0.03,12.04,9.018,23]tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-one (CID 162938781) is (7S,16S)-7-ethyl-11,20-dihydroxy-16-(2-hydroxypropan-2-yl)-7-methyl-2,8,17-trioxapentacyclo[12.9.0.03,12.04,9.018,23]tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-one.
What is the SMILES notation for (7S,16S)-7-ethyl-11,20-dihydroxy-16-(2-hydroxypropan-2-yl)-7-methyl-2,8,17-trioxapentacyclo[12.9.0.03,12.04,9.018,23]tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-one?
The canonical SMILES for (7S,16S)-7-ethyl-11,20-dihydroxy-16-(2-hydroxypropan-2-yl)-7-methyl-2,8,17-trioxapentacyclo[12.9.0.03,12.04,9.018,23]tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-one is CC[C@@]1(C)C=Cc2c(cc(O)c3c(=O)c4c(oc23)-c2ccc(O)cc2O[C@H](C(C)(C)O)C4)O1.
What is the InChIKey of (7S,16S)-7-ethyl-11,20-dihydroxy-16-(2-hydroxypropan-2-yl)-7-methyl-2,8,17-trioxapentacyclo[12.9.0.03,12.04,9.018,23]tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-one?
The InChIKey is SQUSRPSDGQAMRV-FNZWTVRRSA-N. The full InChI is InChI=1S/C26H26O7/c1-5-26(4)9-8-15-19(33-26)12-17(28)21-22(29)16-11-20(25(2,3)30)31-18-10-13(27)6-7-14(18)23(16)32-24(15)21/h6-10,12,20,27-28,30H,5,11H2,1-4H3/t20-,26-/m0/s1.
What are the key properties of (7S,16S)-7-ethyl-11,20-dihydroxy-16-(2-hydroxypropan-2-yl)-7-methyl-2,8,17-trioxapentacyclo[12.9.0.03,12.04,9.018,23]tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-one?
(7S,16S)-7-ethyl-11,20-dihydroxy-16-(2-hydroxypropan-2-yl)-7-methyl-2,8,17-trioxapentacyclo[12.9.0.03,12.04,9.018,23]tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-one has a molecular weight of 450.49 g/mol, XLogP of 4.52, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,16S)-7-ethyl-11,20-dihydroxy-16-(2-hydroxypropan-2-yl)-7-methyl-2,8,17-trioxapentacyclo[12.9.0.03,12.04,9.018,23]tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-one is sourced from PubChem (CID 162938781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).