(2S,4R,4aR,6R,7S,8aS)-4,6,7-trihydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one

C27H48O6 — CID 10479766

IUPAC(2S,4R,4aR,6R,7S,8aS)-4,6,7-trihydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@@H]([C@@H]2C[C@@H](O)[C@@H]3C[C@@H](O)[C@@H](O)C[C@]3(CO)C2=O)[C@]1(C)CCO
InChIInChI=1S/C27H48O6/c1-16(2)6-5-7-17(3)19-8-9-20(26(19,4)10-11-28)18-12-22(30)21-13-23(31)24(32)14-27(21,15-29)25(18)33/h16-24,28-32H,5-15H2,1-4H3/t17-,18+,19-,20+,21+,22-,23-,24+,26-,27-/m1/s1
InChIKeyUWPWCNUBZQKCGV-DXPXYOHPSA-N
MW468.68 g/mol
LogP2.92
Rot. Bonds9

About (2S,4R,4aR,6R,7S,8aS)-4,6,7-trihydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one

(2S,4R,4aR,6R,7S,8aS)-4,6,7-trihydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one (PubChem CID 10479766) has the molecular formula C27H48O6 and a molecular weight of 468.68 g/mol. Its IUPAC name is (2S,4R,4aR,6R,7S,8aS)-4,6,7-trihydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one.

Molecular Properties

Compound Name(2S,4R,4aR,6R,7S,8aS)-4,6,7-trihydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
PubChem CID10479766
Molecular FormulaC27H48O6
Molecular Weight468.68 g/mol
Exact Mass468.35
IUPAC Name(2S,4R,4aR,6R,7S,8aS)-4,6,7-trihydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@@H]([C@@H]2C[C@@H](O)[C@@H]3C[C@@H](O)[C@@H](O)C[C@]3(CO)C2=O)[C@]1(C)CCO
InChIInChI=1S/C27H48O6/c1-16(2)6-5-7-17(3)19-8-9-20(26(19,4)10-11-28)18-12-22(30)21-13-23(31)24(32)14-27(21,15-29)25(18)33/h16-24,28-32H,5-15H2,1-4H3/t17-,18+,19-,20+,21+,22-,23-,24+,26-,27-/m1/s1
InChIKeyUWPWCNUBZQKCGV-DXPXYOHPSA-N
XLogP2.92
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.68
LogP ≤ 52.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S,4R,4aR,6R,7S,8aS)-4,6,7-trihydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,4aR,6R,7S,8aS)-4,6,7-trihydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one?
The IUPAC name of (2S,4R,4aR,6R,7S,8aS)-4,6,7-trihydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one (CID 10479766) is (2S,4R,4aR,6R,7S,8aS)-4,6,7-trihydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one.
What is the SMILES notation for (2S,4R,4aR,6R,7S,8aS)-4,6,7-trihydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one?
The canonical SMILES for (2S,4R,4aR,6R,7S,8aS)-4,6,7-trihydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one is CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]([C@@H]2C[C@@H](O)[C@@H]3C[C@@H](O)[C@@H](O)C[C@]3(CO)C2=O)[C@]1(C)CCO.
What is the InChIKey of (2S,4R,4aR,6R,7S,8aS)-4,6,7-trihydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one?
The InChIKey is UWPWCNUBZQKCGV-DXPXYOHPSA-N. The full InChI is InChI=1S/C27H48O6/c1-16(2)6-5-7-17(3)19-8-9-20(26(19,4)10-11-28)18-12-22(30)21-13-23(31)24(32)14-27(21,15-29)25(18)33/h16-24,28-32H,5-15H2,1-4H3/t17-,18+,19-,20+,21+,22-,23-,24+,26-,27-/m1/s1.
What are the key properties of (2S,4R,4aR,6R,7S,8aS)-4,6,7-trihydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one?
(2S,4R,4aR,6R,7S,8aS)-4,6,7-trihydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one has a molecular weight of 468.68 g/mol, XLogP of 2.92, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,4aR,6R,7S,8aS)-4,6,7-trihydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one is sourced from PubChem (CID 10479766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).