(3S,3aR,5aS,6R,7S,9aR,9bS)-7,9b-dihydroxy-3a,6,7-trimethyl-3-(5-oxo-2H-furan-3-yl)-2,3,4,5,5a,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid

C21H30O6 — CID 124770517

IUPAC(3S,3aR,5aS,6R,7S,9aR,9bS)-7,9b-dihydroxy-3a,6,7-trimethyl-3-(5-oxo-2H-furan-3-yl)-2,3,4,5,5a,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid
SMILESC[C@]1(O)CC[C@@H]2[C@H](CC[C@]3(C)[C@H](C4=CC(=O)OC4)CC[C@]23O)[C@@]1(C)C(=O)O
InChIInChI=1S/C21H30O6/c1-18-7-4-14-15(5-8-19(2,25)20(14,3)17(23)24)21(18,26)9-6-13(18)12-10-16(22)27-11-12/h10,13-15,25-26H,4-9,11H2,1-3H3,(H,23,24)/t13-,14-,15+,18+,19-,20-,21-/m0/s1
InChIKeyVTONPYRCZZPHMA-TUCUHHEHSA-N
MW378.47 g/mol
LogP2.28
Rot. Bonds2

About (3S,3aR,5aS,6R,7S,9aR,9bS)-7,9b-dihydroxy-3a,6,7-trimethyl-3-(5-oxo-2H-furan-3-yl)-2,3,4,5,5a,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid

(3S,3aR,5aS,6R,7S,9aR,9bS)-7,9b-dihydroxy-3a,6,7-trimethyl-3-(5-oxo-2H-furan-3-yl)-2,3,4,5,5a,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid (PubChem CID 124770517) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is (3S,3aR,5aS,6R,7S,9aR,9bS)-7,9b-dihydroxy-3a,6,7-trimethyl-3-(5-oxo-2H-furan-3-yl)-2,3,4,5,5a,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid.

Molecular Properties

Compound Name(3S,3aR,5aS,6R,7S,9aR,9bS)-7,9b-dihydroxy-3a,6,7-trimethyl-3-(5-oxo-2H-furan-3-yl)-2,3,4,5,5a,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid
PubChem CID124770517
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name(3S,3aR,5aS,6R,7S,9aR,9bS)-7,9b-dihydroxy-3a,6,7-trimethyl-3-(5-oxo-2H-furan-3-yl)-2,3,4,5,5a,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid
SMILESC[C@]1(O)CC[C@@H]2[C@H](CC[C@]3(C)[C@H](C4=CC(=O)OC4)CC[C@]23O)[C@@]1(C)C(=O)O
InChIInChI=1S/C21H30O6/c1-18-7-4-14-15(5-8-19(2,25)20(14,3)17(23)24)21(18,26)9-6-13(18)12-10-16(22)27-11-12/h10,13-15,25-26H,4-9,11H2,1-3H3,(H,23,24)/t13-,14-,15+,18+,19-,20-,21-/m0/s1
InChIKeyVTONPYRCZZPHMA-TUCUHHEHSA-N
XLogP2.28
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,3aR,5aS,6R,7S,9aR,9bS)-7,9b-dihydroxy-3a,6,7-trimethyl-3-(5-oxo-2H-furan-3-yl)-2,3,4,5,5a,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid with MolForge

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Related Compounds

(3S,5S,8S,9R,10S,13R,14S,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid
CID 124894987
(8R,9S,10S,13R,14R,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid
CID 146262656
3-[(3S,5S,8R,9R,10S,13R,14S,17R)-3,5,10,14-tetrahydroxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 11875940
3-[(5S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 70996221
3-[(8R,9S,10R,13R,14R,17R)-3,5,14-trihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 146262777
[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]carbamic acid
CID 90009700
3-[(3S,10S,13R,14S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 5315154
(3S,5R,8S,9S,10S,13R,14S,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate
CID 11874786
(3S,5S,8R,9S,10S,13R,14S,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate
CID 7076123
3-[(8S,9R,10S,13R,14S,17S)-14-hydroxy-10-(hydroxymethyl)-13-methyl-3-oxo-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 125032558
(3R,5R,8S,9R,10S,13S,14S,17S)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 124921356
3-[(8R,9S,10R,13R,17R)-1,3,5,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 145453352

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,5aS,6R,7S,9aR,9bS)-7,9b-dihydroxy-3a,6,7-trimethyl-3-(5-oxo-2H-furan-3-yl)-2,3,4,5,5a,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid?
The IUPAC name of (3S,3aR,5aS,6R,7S,9aR,9bS)-7,9b-dihydroxy-3a,6,7-trimethyl-3-(5-oxo-2H-furan-3-yl)-2,3,4,5,5a,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid (CID 124770517) is (3S,3aR,5aS,6R,7S,9aR,9bS)-7,9b-dihydroxy-3a,6,7-trimethyl-3-(5-oxo-2H-furan-3-yl)-2,3,4,5,5a,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid.
What is the SMILES notation for (3S,3aR,5aS,6R,7S,9aR,9bS)-7,9b-dihydroxy-3a,6,7-trimethyl-3-(5-oxo-2H-furan-3-yl)-2,3,4,5,5a,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid?
The canonical SMILES for (3S,3aR,5aS,6R,7S,9aR,9bS)-7,9b-dihydroxy-3a,6,7-trimethyl-3-(5-oxo-2H-furan-3-yl)-2,3,4,5,5a,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid is C[C@]1(O)CC[C@@H]2[C@H](CC[C@]3(C)[C@H](C4=CC(=O)OC4)CC[C@]23O)[C@@]1(C)C(=O)O.
What is the InChIKey of (3S,3aR,5aS,6R,7S,9aR,9bS)-7,9b-dihydroxy-3a,6,7-trimethyl-3-(5-oxo-2H-furan-3-yl)-2,3,4,5,5a,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid?
The InChIKey is VTONPYRCZZPHMA-TUCUHHEHSA-N. The full InChI is InChI=1S/C21H30O6/c1-18-7-4-14-15(5-8-19(2,25)20(14,3)17(23)24)21(18,26)9-6-13(18)12-10-16(22)27-11-12/h10,13-15,25-26H,4-9,11H2,1-3H3,(H,23,24)/t13-,14-,15+,18+,19-,20-,21-/m0/s1.
What are the key properties of (3S,3aR,5aS,6R,7S,9aR,9bS)-7,9b-dihydroxy-3a,6,7-trimethyl-3-(5-oxo-2H-furan-3-yl)-2,3,4,5,5a,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid?
(3S,3aR,5aS,6R,7S,9aR,9bS)-7,9b-dihydroxy-3a,6,7-trimethyl-3-(5-oxo-2H-furan-3-yl)-2,3,4,5,5a,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid has a molecular weight of 378.47 g/mol, XLogP of 2.28, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,5aS,6R,7S,9aR,9bS)-7,9b-dihydroxy-3a,6,7-trimethyl-3-(5-oxo-2H-furan-3-yl)-2,3,4,5,5a,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-6-carboxylic acid is sourced from PubChem (CID 124770517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).