(2S,4R,4aS,5S,6R,7R,8aS)-2-[(1S,2R,3R)-3-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4,5,6,7-tetrahydroxy-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one

C28H48O7 — CID 162881697

IUPAC(2S,4R,4aS,5S,6R,7R,8aS)-2-[(1S,2R,3R)-3-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4,5,6,7-tetrahydroxy-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
SMILESCC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]([C@@H]2C[C@@H](O)[C@H]3[C@H](O)[C@H](O)[C@H](O)C[C@]3(CO)C2=O)[C@]1(C)CCO
InChIInChI=1S/C28H48O7/c1-15(2)16(3)6-7-17(4)19-8-9-20(27(19,5)10-11-29)18-12-21(31)23-25(34)24(33)22(32)13-28(23,14-30)26(18)35/h6-7,15-25,29-34H,8-14H2,1-5H3/b7-6+/t16-,17-,18+,19-,20+,21-,22-,23+,24-,25+,27-,28-/m1/s1
InChIKeyZAHCAJSTBYCUIW-IAVZWSLZSA-N
MW496.69 g/mol
LogP1.92
Rot. Bonds8

About (2S,4R,4aS,5S,6R,7R,8aS)-2-[(1S,2R,3R)-3-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4,5,6,7-tetrahydroxy-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one

(2S,4R,4aS,5S,6R,7R,8aS)-2-[(1S,2R,3R)-3-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4,5,6,7-tetrahydroxy-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one (PubChem CID 162881697) has the molecular formula C28H48O7 and a molecular weight of 496.69 g/mol. Its IUPAC name is (2S,4R,4aS,5S,6R,7R,8aS)-2-[(1S,2R,3R)-3-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4,5,6,7-tetrahydroxy-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one.

Molecular Properties

Compound Name(2S,4R,4aS,5S,6R,7R,8aS)-2-[(1S,2R,3R)-3-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4,5,6,7-tetrahydroxy-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
PubChem CID162881697
Molecular FormulaC28H48O7
Molecular Weight496.69 g/mol
Exact Mass496.34
IUPAC Name(2S,4R,4aS,5S,6R,7R,8aS)-2-[(1S,2R,3R)-3-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4,5,6,7-tetrahydroxy-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
SMILESCC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]([C@@H]2C[C@@H](O)[C@H]3[C@H](O)[C@H](O)[C@H](O)C[C@]3(CO)C2=O)[C@]1(C)CCO
InChIInChI=1S/C28H48O7/c1-15(2)16(3)6-7-17(4)19-8-9-20(27(19,5)10-11-29)18-12-21(31)23-25(34)24(33)22(32)13-28(23,14-30)26(18)35/h6-7,15-25,29-34H,8-14H2,1-5H3/b7-6+/t16-,17-,18+,19-,20+,21-,22-,23+,24-,25+,27-,28-/m1/s1
InChIKeyZAHCAJSTBYCUIW-IAVZWSLZSA-N
XLogP1.92
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.69
LogP ≤ 51.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,4R,4aS,5S,6R,7R,8aS)-2-[(1S,2R,3R)-3-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4,5,6,7-tetrahydroxy-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4R,4aS,5S,6S,7R,8aS)-4,5,6,7-tetrahydroxy-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 10390625
(2S,6S,8aS)-2-[(1S,2R,3R)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one
CID 53381437
(2S,4R,4aS,6S,7S,8aS)-6,7-dihydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-5-methylhexan-2-yl]cyclopentyl]-4,8a-bis(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 163056248
(3S,8S,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162978456
(4aS)-3-[(2R,3R)-3-[(2R)-5,6-dimethylheptan-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-7-hydroxy-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one
CID 90789431
(3aR,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 59084022
(2S,6S,8aS)-6-hydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one
CID 23255015
(3S,5S,6R,9R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
CID 14162393
2-[3-(1,3-dihydroxy-6-methylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-6-hydroxy-8a-methyl-2,3,5,6,7,8-hexahydronaphthalen-1-one
CID 74218550
(3S,10S,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146662996
(1R,3aS,4S,7aR)-1-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
CID 15250705
[(3R,5S,8S,9R,10S,11R,13S,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-11-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031246

Frequently Asked Questions

What is the IUPAC name of (2S,4R,4aS,5S,6R,7R,8aS)-2-[(1S,2R,3R)-3-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4,5,6,7-tetrahydroxy-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one?
The IUPAC name of (2S,4R,4aS,5S,6R,7R,8aS)-2-[(1S,2R,3R)-3-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4,5,6,7-tetrahydroxy-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one (CID 162881697) is (2S,4R,4aS,5S,6R,7R,8aS)-2-[(1S,2R,3R)-3-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4,5,6,7-tetrahydroxy-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one.
What is the SMILES notation for (2S,4R,4aS,5S,6R,7R,8aS)-2-[(1S,2R,3R)-3-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4,5,6,7-tetrahydroxy-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one?
The canonical SMILES for (2S,4R,4aS,5S,6R,7R,8aS)-2-[(1S,2R,3R)-3-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4,5,6,7-tetrahydroxy-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one is CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]([C@@H]2C[C@@H](O)[C@H]3[C@H](O)[C@H](O)[C@H](O)C[C@]3(CO)C2=O)[C@]1(C)CCO.
What is the InChIKey of (2S,4R,4aS,5S,6R,7R,8aS)-2-[(1S,2R,3R)-3-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4,5,6,7-tetrahydroxy-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one?
The InChIKey is ZAHCAJSTBYCUIW-IAVZWSLZSA-N. The full InChI is InChI=1S/C28H48O7/c1-15(2)16(3)6-7-17(4)19-8-9-20(27(19,5)10-11-29)18-12-21(31)23-25(34)24(33)22(32)13-28(23,14-30)26(18)35/h6-7,15-25,29-34H,8-14H2,1-5H3/b7-6+/t16-,17-,18+,19-,20+,21-,22-,23+,24-,25+,27-,28-/m1/s1.
What are the key properties of (2S,4R,4aS,5S,6R,7R,8aS)-2-[(1S,2R,3R)-3-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4,5,6,7-tetrahydroxy-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one?
(2S,4R,4aS,5S,6R,7R,8aS)-2-[(1S,2R,3R)-3-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4,5,6,7-tetrahydroxy-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one has a molecular weight of 496.69 g/mol, XLogP of 1.92, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,4aS,5S,6R,7R,8aS)-2-[(1S,2R,3R)-3-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4,5,6,7-tetrahydroxy-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one is sourced from PubChem (CID 162881697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).