(2S,6S,8aS)-2-[(1S,2R,3R)-3-[(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

C28H46O3 — CID 163045361

IUPAC(2S,6S,8aS)-2-[(1S,2R,3R)-3-[(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
SMILESCC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CC[C@@H]([C@@H]2CC=C3C[C@@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCO
InChIInChI=1S/C28H46O3/c1-18(2)19(3)7-8-20(4)24-11-12-25(28(24,6)15-16-29)23-10-9-21-17-22(30)13-14-27(21,5)26(23)31/h7-9,18-20,22-25,29-30H,10-17H2,1-6H3/t19-,20+,22-,23-,24+,25-,27-,28+/m0/s1
InChIKeyMQCRZQOWPNHCIA-XEBFZVLZSA-N
MW430.67 g/mol
LogP5.95
Rot. Bonds7

About (2S,6S,8aS)-2-[(1S,2R,3R)-3-[(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

(2S,6S,8aS)-2-[(1S,2R,3R)-3-[(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 (PubChem CID 163045361) has the molecular formula C28H46O3 and a molecular weight of 430.67 g/mol. Its IUPAC name is (2S,6S,8aS)-2-[(1S,2R,3R)-3-[(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.

Molecular Properties

Compound Name(2S,6S,8aS)-2-[(1S,2R,3R)-3-[(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
PubChem CID163045361
Molecular FormulaC28H46O3
Molecular Weight430.67 g/mol
Exact Mass430.34
IUPAC Name(2S,6S,8aS)-2-[(1S,2R,3R)-3-[(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
SMILESCC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CC[C@@H]([C@@H]2CC=C3C[C@@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCO
InChIInChI=1S/C28H46O3/c1-18(2)19(3)7-8-20(4)24-11-12-25(28(24,6)15-16-29)23-10-9-21-17-22(30)13-14-27(21,5)26(23)31/h7-9,18-20,22-25,29-30H,10-17H2,1-6H3/t19-,20+,22-,23-,24+,25-,27-,28+/m0/s1
InChIKeyMQCRZQOWPNHCIA-XEBFZVLZSA-N
XLogP5.95
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.67
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,6S,8aS)-2-[(1S,2R,3R)-3-[(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 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

Dehydroepiandrosterone
CID 5881
Pregnenolone
CID 8955
7-Ketocholesterol
CID 91474
21-Hydroxypregnenolone
CID 247020
24-Ketocholesterol
CID 11036808
Cryptogenin
CID 21117640
3-Hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta(a)phenanthren-17-one
CID 76
7-Ketositosterol
CID 160608
Dehydroandrosterone
CID 134506
(3S,10R,13S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 9860744
3beta,27-Dihydroxy-5-cholesten-7-one
CID 52931520
3-Hydroxy-17-(7-hydroxy-6-methyl-3-oxoheptan-2-yl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
CID 101688

Frequently Asked Questions

What is the IUPAC name of (2S,6S,8aS)-2-[(1S,2R,3R)-3-[(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?
The IUPAC name of (2S,6S,8aS)-2-[(1S,2R,3R)-3-[(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 163045361) is (2S,6S,8aS)-2-[(1S,2R,3R)-3-[(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.
What is the SMILES notation for (2S,6S,8aS)-2-[(1S,2R,3R)-3-[(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?
The canonical SMILES for (2S,6S,8aS)-2-[(1S,2R,3R)-3-[(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 is CC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CC[C@@H]([C@@H]2CC=C3C[C@@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCO.
What is the InChIKey of (2S,6S,8aS)-2-[(1S,2R,3R)-3-[(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?
The InChIKey is MQCRZQOWPNHCIA-XEBFZVLZSA-N. The full InChI is InChI=1S/C28H46O3/c1-18(2)19(3)7-8-20(4)24-11-12-25(28(24,6)15-16-29)23-10-9-21-17-22(30)13-14-27(21,5)26(23)31/h7-9,18-20,22-25,29-30H,10-17H2,1-6H3/t19-,20+,22-,23-,24+,25-,27-,28+/m0/s1.
What are the key properties of (2S,6S,8aS)-2-[(1S,2R,3R)-3-[(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?
(2S,6S,8aS)-2-[(1S,2R,3R)-3-[(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 has a molecular weight of 430.67 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,8aS)-2-[(1S,2R,3R)-3-[(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 is sourced from PubChem (CID 163045361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).