(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

C28H48O4 — CID 90789431

IUPAC(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
SMILESCC(C)C(C)CC[C@@H](C)[C@H]1CCC(C2CC3OC34CC(O)CC[C@]4(C)C2=O)[C@]1(C)CCO
InChIInChI=1S/C28H48O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(26(22,5)13-14-29)21-15-24-28(32-24)16-20(30)11-12-27(28,6)25(21)31/h17-24,29-30H,7-16H2,1-6H3/t18?,19-,20?,21?,22-,23?,24?,26-,27-,28?/m1/s1
InChIKeyDIFSFFZHWQSHBX-FJNMDBIYSA-N
MW448.69 g/mol
LogP5.39
Rot. Bonds8

About (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

(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 (PubChem CID 90789431) has the molecular formula C28H48O4 and a molecular weight of 448.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90789431
Molecular FormulaC28H48O4
Molecular Weight448.69 g/mol
Exact Mass448.36
IUPAC Name(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
SMILESCC(C)C(C)CC[C@@H](C)[C@H]1CCC(C2CC3OC34CC(O)CC[C@]4(C)C2=O)[C@]1(C)CCO
InChIInChI=1S/C28H48O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(26(22,5)13-14-29)21-15-24-28(32-24)16-20(30)11-12-27(28,6)25(21)31/h17-24,29-30H,7-16H2,1-6H3/t18?,19-,20?,21?,22-,23?,24?,26-,27-,28?/m1/s1
InChIKeyDIFSFFZHWQSHBX-FJNMDBIYSA-N
XLogP5.39
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.69
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

2-[3-(5,6-dimethylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4,6-dihydroxy-8a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-1-one
CID 163118330
(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
(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
(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
17-(5,6-dimethylheptan-2-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 73229505
(3R,5S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 163262070
(2S,5S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5,6-dimethylheptan-2-yl]-2-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 170333985
(3S,5R,10R,13R)-17-[(2R)-5,6-dimethylheptan-2-yl]-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 178022331
(3S,5R,10R,13R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 178022384
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 71307326
(2R,3S,5S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 170333680
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C(C)CC[C@@H](C)[C@H]1CCC(C2CC3OC34CC(O)CC[C@]4(C)C2=O)[C@]1(C)CCO.
What is the InChIKey of (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?
The InChIKey is DIFSFFZHWQSHBX-FJNMDBIYSA-N. The full InChI is InChI=1S/C28H48O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(26(22,5)13-14-29)21-15-24-28(32-24)16-20(30)11-12-27(28,6)25(21)31/h17-24,29-30H,7-16H2,1-6H3/t18?,19-,20?,21?,22-,23?,24?,26-,27-,28?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 448.69 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90789431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).