(4S,5S,6Z,9S,10S,12E)-17-ethyl-9,10,21-trihydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione

C23H26O7 — CID 58305029

IUPAC(4S,5S,6Z,9S,10S,12E)-17-ethyl-9,10,21-trihydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione
SMILESCCc1cc2c3c(c(O)cc2o1)C(=O)O[C@@H](C)[C@@H](C)/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/3
InChIInChI=1S/C23H26O7/c1-4-14-10-16-15-6-5-7-17(24)22(27)18(25)9-8-12(2)13(3)29-23(28)21(15)19(26)11-20(16)30-14/h5-6,8-13,17,22,24,26-27H,4,7H2,1-3H3/b6-5+,9-8-/t12-,13-,17-,22-/m0/s1
InChIKeyHCMCEWOCHKMPRW-KPGGQYQLSA-N
MW414.45 g/mol
LogP3.15
Rot. Bonds1

About (4S,5S,6Z,9S,10S,12E)-17-ethyl-9,10,21-trihydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione

(4S,5S,6Z,9S,10S,12E)-17-ethyl-9,10,21-trihydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione (PubChem CID 58305029) has the molecular formula C23H26O7 and a molecular weight of 414.45 g/mol. Its IUPAC name is (4S,5S,6Z,9S,10S,12E)-17-ethyl-9,10,21-trihydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione.

Molecular Properties

Compound Name(4S,5S,6Z,9S,10S,12E)-17-ethyl-9,10,21-trihydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione
PubChem CID58305029
Molecular FormulaC23H26O7
Molecular Weight414.45 g/mol
Exact Mass414.17
IUPAC Name(4S,5S,6Z,9S,10S,12E)-17-ethyl-9,10,21-trihydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione
SMILESCCc1cc2c3c(c(O)cc2o1)C(=O)O[C@@H](C)[C@@H](C)/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/3
InChIInChI=1S/C23H26O7/c1-4-14-10-16-15-6-5-7-17(24)22(27)18(25)9-8-12(2)13(3)29-23(28)21(15)19(26)11-20(16)30-14/h5-6,8-13,17,22,24,26-27H,4,7H2,1-3H3/b6-5+,9-8-/t12-,13-,17-,22-/m0/s1
InChIKeyHCMCEWOCHKMPRW-KPGGQYQLSA-N
XLogP3.15
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4S,5S,6Z,9S,10S,12E)-17-ethyl-9,10,21-trihydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6Z,9S,10S,12E)-17-ethyl-9,10,21-trihydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione?
The IUPAC name of (4S,5S,6Z,9S,10S,12E)-17-ethyl-9,10,21-trihydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione (CID 58305029) is (4S,5S,6Z,9S,10S,12E)-17-ethyl-9,10,21-trihydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione.
What is the SMILES notation for (4S,5S,6Z,9S,10S,12E)-17-ethyl-9,10,21-trihydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione?
The canonical SMILES for (4S,5S,6Z,9S,10S,12E)-17-ethyl-9,10,21-trihydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione is CCc1cc2c3c(c(O)cc2o1)C(=O)O[C@@H](C)[C@@H](C)/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/3.
What is the InChIKey of (4S,5S,6Z,9S,10S,12E)-17-ethyl-9,10,21-trihydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione?
The InChIKey is HCMCEWOCHKMPRW-KPGGQYQLSA-N. The full InChI is InChI=1S/C23H26O7/c1-4-14-10-16-15-6-5-7-17(24)22(27)18(25)9-8-12(2)13(3)29-23(28)21(15)19(26)11-20(16)30-14/h5-6,8-13,17,22,24,26-27H,4,7H2,1-3H3/b6-5+,9-8-/t12-,13-,17-,22-/m0/s1.
What are the key properties of (4S,5S,6Z,9S,10S,12E)-17-ethyl-9,10,21-trihydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione?
(4S,5S,6Z,9S,10S,12E)-17-ethyl-9,10,21-trihydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione has a molecular weight of 414.45 g/mol, XLogP of 3.15, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6Z,9S,10S,12E)-17-ethyl-9,10,21-trihydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione is sourced from PubChem (CID 58305029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).