4-hydroxy-3-[(7-hydroxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-1-yl)methyl]-6-methylpyran-2-one

C26H38O4 — CID 163112224

IUPAC4-hydroxy-3-[(7-hydroxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-1-yl)methyl]-6-methylpyran-2-one
SMILESCC1=C(Cc2c(O)cc(C)oc2=O)C2(C)CCC3C(C)(C)C(O)CCC3(C)C2CC1
InChIInChI=1S/C26H38O4/c1-15-7-8-21-25(5,18(15)14-17-19(27)13-16(2)30-23(17)29)11-9-20-24(3,4)22(28)10-12-26(20,21)6/h13,20-22,27-28H,7-12,14H2,1-6H3
InChIKeyPGQIYFXKLHRAJW-UHFFFAOYSA-N
MW414.59 g/mol
LogP5.53
Rot. Bonds2

About 4-hydroxy-3-[(7-hydroxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-1-yl)methyl]-6-methylpyran-2-one

4-hydroxy-3-[(7-hydroxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-1-yl)methyl]-6-methylpyran-2-one (PubChem CID 163112224) has the molecular formula C26H38O4 and a molecular weight of 414.59 g/mol. Its IUPAC name is 4-hydroxy-3-[(7-hydroxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-1-yl)methyl]-6-methylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(7-hydroxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-1-yl)methyl]-6-methylpyran-2-one
PubChem CID163112224
Molecular FormulaC26H38O4
Molecular Weight414.59 g/mol
Exact Mass414.28
IUPAC Name4-hydroxy-3-[(7-hydroxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-1-yl)methyl]-6-methylpyran-2-one
SMILESCC1=C(Cc2c(O)cc(C)oc2=O)C2(C)CCC3C(C)(C)C(O)CCC3(C)C2CC1
InChIInChI=1S/C26H38O4/c1-15-7-8-21-25(5,18(15)14-17-19(27)13-16(2)30-23(17)29)11-9-20-24(3,4)22(28)10-12-26(20,21)6/h13,20-22,27-28H,7-12,14H2,1-6H3
InChIKeyPGQIYFXKLHRAJW-UHFFFAOYSA-N
XLogP5.53
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-hydroxy-3-[(7-hydroxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-1-yl)methyl]-6-methylpyran-2-one with MolForge

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Related Compounds

(4aR,4bS,7S,8aR,10aR)-7-hydroxy-4b,8,8,10a-tetramethyl-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-one
CID 135009606
[(2S,4aR,8R,8aS)-8-[(4-methoxy-6-methyl-2-oxopyran-3-yl)methyl]-1,1,4a,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-2-yl] acetate
CID 163016078
(1R,4aS,4bR,6aR,8S,10aR,10bS,12aS)-8-hydroxy-4b,7,7,10a,12a-pentamethyl-1-[2-(3-methylphenyl)ethyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-one
CID 11048893
(2S,4aR,5S,8aS)-5-[2-[(1S,4aS,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 162937517
(4aR,8aR)-5-[2-[(4aR,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 154790326
(3R,4aS,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol
CID 162931942
2,6,7-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 163115438
methyl (3R,4aR,6aR,12aR,12bS)-3,11-dihydroxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-9-carboxylate
CID 11246229
(2S)-2-[[(1S,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-methyl-2H-furan-5-one
CID 101155284
(2R)-2-[[(1R,4aS,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-3-methyl-2H-furan-5-one
CID 155513709
(3S,14bR)-8a-(hydroxymethyl)-4,4,6a,6a,11,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol
CID 5319977
10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one
CID 171369811

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(7-hydroxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-1-yl)methyl]-6-methylpyran-2-one?
The IUPAC name of 4-hydroxy-3-[(7-hydroxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-1-yl)methyl]-6-methylpyran-2-one (CID 163112224) is 4-hydroxy-3-[(7-hydroxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-1-yl)methyl]-6-methylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3-[(7-hydroxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-1-yl)methyl]-6-methylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-[(7-hydroxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-1-yl)methyl]-6-methylpyran-2-one is CC1=C(Cc2c(O)cc(C)oc2=O)C2(C)CCC3C(C)(C)C(O)CCC3(C)C2CC1.
What is the InChIKey of 4-hydroxy-3-[(7-hydroxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-1-yl)methyl]-6-methylpyran-2-one?
The InChIKey is PGQIYFXKLHRAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O4/c1-15-7-8-21-25(5,18(15)14-17-19(27)13-16(2)30-23(17)29)11-9-20-24(3,4)22(28)10-12-26(20,21)6/h13,20-22,27-28H,7-12,14H2,1-6H3.
What are the key properties of 4-hydroxy-3-[(7-hydroxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-1-yl)methyl]-6-methylpyran-2-one?
4-hydroxy-3-[(7-hydroxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-1-yl)methyl]-6-methylpyran-2-one has a molecular weight of 414.59 g/mol, XLogP of 5.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(7-hydroxy-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-1-yl)methyl]-6-methylpyran-2-one is sourced from PubChem (CID 163112224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).