(1S,2S,6S,7S,8S)-7-hydroxy-2,6-dimethyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione

C21H28O11 — CID 72705256

IUPAC(1S,2S,6S,7S,8S)-7-hydroxy-2,6-dimethyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione
SMILESC[C@@]12COC(=O)[C@]1(C)[C@@H](O)[C@@]13CC(=O)O[C@@]21CC=C3CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H28O11/c1-18-8-30-17(28)19(18,2)16(27)20-5-11(23)32-21(18,20)4-3-9(20)7-29-15-14(26)13(25)12(24)10(6-22)31-15/h3,10,12-16,22,24-27H,4-8H2,1-2H3/t10-,12-,13+,14-,15-,16-,18-,19+,20+,21+/m1/s1
InChIKeyMDZGQAYJCGFSNC-FKBIRUNOSA-N
MW456.44 g/mol
LogP-2.25
Rot. Bonds4

About (1S,2S,6S,7S,8S)-7-hydroxy-2,6-dimethyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione

(1S,2S,6S,7S,8S)-7-hydroxy-2,6-dimethyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione (PubChem CID 72705256) has the molecular formula C21H28O11 and a molecular weight of 456.44 g/mol. Its IUPAC name is (1S,2S,6S,7S,8S)-7-hydroxy-2,6-dimethyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione.

Molecular Properties

Compound Name(1S,2S,6S,7S,8S)-7-hydroxy-2,6-dimethyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione
PubChem CID72705256
Molecular FormulaC21H28O11
Molecular Weight456.44 g/mol
Exact Mass456.16
IUPAC Name(1S,2S,6S,7S,8S)-7-hydroxy-2,6-dimethyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione
SMILESC[C@@]12COC(=O)[C@]1(C)[C@@H](O)[C@@]13CC(=O)O[C@@]21CC=C3CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H28O11/c1-18-8-30-17(28)19(18,2)16(27)20-5-11(23)32-21(18,20)4-3-9(20)7-29-15-14(26)13(25)12(24)10(6-22)31-15/h3,10,12-16,22,24-27H,4-8H2,1-2H3/t10-,12-,13+,14-,15-,16-,18-,19+,20+,21+/m1/s1
InChIKeyMDZGQAYJCGFSNC-FKBIRUNOSA-N
XLogP-2.25
TPSA172.21 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.44
LogP ≤ 5-2.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1S,2S,6S,7S,8S)-7-hydroxy-2,6-dimethyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S,8S)-7-hydroxy-2,6-dimethyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione?
The IUPAC name of (1S,2S,6S,7S,8S)-7-hydroxy-2,6-dimethyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione (CID 72705256) is (1S,2S,6S,7S,8S)-7-hydroxy-2,6-dimethyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione.
What is the SMILES notation for (1S,2S,6S,7S,8S)-7-hydroxy-2,6-dimethyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione?
The canonical SMILES for (1S,2S,6S,7S,8S)-7-hydroxy-2,6-dimethyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione is C[C@@]12COC(=O)[C@]1(C)[C@@H](O)[C@@]13CC(=O)O[C@@]21CC=C3CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (1S,2S,6S,7S,8S)-7-hydroxy-2,6-dimethyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione?
The InChIKey is MDZGQAYJCGFSNC-FKBIRUNOSA-N. The full InChI is InChI=1S/C21H28O11/c1-18-8-30-17(28)19(18,2)16(27)20-5-11(23)32-21(18,20)4-3-9(20)7-29-15-14(26)13(25)12(24)10(6-22)31-15/h3,10,12-16,22,24-27H,4-8H2,1-2H3/t10-,12-,13+,14-,15-,16-,18-,19+,20+,21+/m1/s1.
What are the key properties of (1S,2S,6S,7S,8S)-7-hydroxy-2,6-dimethyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione?
(1S,2S,6S,7S,8S)-7-hydroxy-2,6-dimethyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione has a molecular weight of 456.44 g/mol, XLogP of -2.25, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S,8S)-7-hydroxy-2,6-dimethyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione is sourced from PubChem (CID 72705256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).