(2S,4aS,10aS)-7-(1,3-dihydroxypropan-2-yl)-2,5,6,8-tetrahydroxy-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione

C20H26O8 — CID 71676405

IUPAC(2S,4aS,10aS)-7-(1,3-dihydroxypropan-2-yl)-2,5,6,8-tetrahydroxy-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione
SMILESCC1(C)[C@H]2C(=O)C(=O)c3c(O)c(C(CO)CO)c(O)c(O)c3[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C20H26O8/c1-19(2)9(23)4-5-20(3)12-11(15(26)17(28)18(19)20)13(24)10(8(6-21)7-22)14(25)16(12)27/h8-9,18,21-25,27H,4-7H2,1-3H3/t9-,18+,20+/m0/s1
InChIKeyKTJXBZLBUASASE-JUVLLFOKSA-N
MW394.42 g/mol
LogP0.69
Rot. Bonds3

About (2S,4aS,10aS)-7-(1,3-dihydroxypropan-2-yl)-2,5,6,8-tetrahydroxy-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione

(2S,4aS,10aS)-7-(1,3-dihydroxypropan-2-yl)-2,5,6,8-tetrahydroxy-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione (PubChem CID 71676405) has the molecular formula C20H26O8 and a molecular weight of 394.42 g/mol. Its IUPAC name is (2S,4aS,10aS)-7-(1,3-dihydroxypropan-2-yl)-2,5,6,8-tetrahydroxy-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione.

Molecular Properties

Compound Name(2S,4aS,10aS)-7-(1,3-dihydroxypropan-2-yl)-2,5,6,8-tetrahydroxy-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione
PubChem CID71676405
Molecular FormulaC20H26O8
Molecular Weight394.42 g/mol
Exact Mass394.16
IUPAC Name(2S,4aS,10aS)-7-(1,3-dihydroxypropan-2-yl)-2,5,6,8-tetrahydroxy-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione
SMILESCC1(C)[C@H]2C(=O)C(=O)c3c(O)c(C(CO)CO)c(O)c(O)c3[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C20H26O8/c1-19(2)9(23)4-5-20(3)12-11(15(26)17(28)18(19)20)13(24)10(8(6-21)7-22)14(25)16(12)27/h8-9,18,21-25,27H,4-7H2,1-3H3/t9-,18+,20+/m0/s1
InChIKeyKTJXBZLBUASASE-JUVLLFOKSA-N
XLogP0.69
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.42
LogP ≤ 50.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,10aS)-7-(1,3-dihydroxypropan-2-yl)-2,5,6,8-tetrahydroxy-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione?
The IUPAC name of (2S,4aS,10aS)-7-(1,3-dihydroxypropan-2-yl)-2,5,6,8-tetrahydroxy-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione (CID 71676405) is (2S,4aS,10aS)-7-(1,3-dihydroxypropan-2-yl)-2,5,6,8-tetrahydroxy-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione.
What is the SMILES notation for (2S,4aS,10aS)-7-(1,3-dihydroxypropan-2-yl)-2,5,6,8-tetrahydroxy-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione?
The canonical SMILES for (2S,4aS,10aS)-7-(1,3-dihydroxypropan-2-yl)-2,5,6,8-tetrahydroxy-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione is CC1(C)[C@H]2C(=O)C(=O)c3c(O)c(C(CO)CO)c(O)c(O)c3[C@@]2(C)CC[C@@H]1O.
What is the InChIKey of (2S,4aS,10aS)-7-(1,3-dihydroxypropan-2-yl)-2,5,6,8-tetrahydroxy-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione?
The InChIKey is KTJXBZLBUASASE-JUVLLFOKSA-N. The full InChI is InChI=1S/C20H26O8/c1-19(2)9(23)4-5-20(3)12-11(15(26)17(28)18(19)20)13(24)10(8(6-21)7-22)14(25)16(12)27/h8-9,18,21-25,27H,4-7H2,1-3H3/t9-,18+,20+/m0/s1.
What are the key properties of (2S,4aS,10aS)-7-(1,3-dihydroxypropan-2-yl)-2,5,6,8-tetrahydroxy-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione?
(2S,4aS,10aS)-7-(1,3-dihydroxypropan-2-yl)-2,5,6,8-tetrahydroxy-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione has a molecular weight of 394.42 g/mol, XLogP of 0.69, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,10aS)-7-(1,3-dihydroxypropan-2-yl)-2,5,6,8-tetrahydroxy-1,1,4a-trimethyl-2,3,4,10a-tetrahydrophenanthrene-9,10-dione is sourced from PubChem (CID 71676405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).