17-(5,6-dihydroxy-7,7-dimethyloxepan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one

C30H46O5 — CID 163042348

IUPAC17-(5,6-dihydroxy-7,7-dimethyloxepan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one
SMILESCC1(C)OCC(C2CC=C3C2(C)CCC2C4(C)C=CC(=O)C(C)(C)C4CC(O)C32C)CC(O)C1O
InChIInChI=1S/C30H46O5/c1-26(2)22-15-24(33)30(7)20-9-8-18(17-14-19(31)25(34)27(3,4)35-16-17)28(20,5)12-10-21(30)29(22,6)13-11-23(26)32/h9,11,13,17-19,21-22,24-25,31,33-34H,8,10,12,14-16H2,1-7H3
InChIKeyLMQJUMGIHTWTHY-UHFFFAOYSA-N
MW486.69 g/mol
LogP4.44
Rot. Bonds1

About 17-(5,6-dihydroxy-7,7-dimethyloxepan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one

17-(5,6-dihydroxy-7,7-dimethyloxepan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 163042348) has the molecular formula C30H46O5 and a molecular weight of 486.69 g/mol. Its IUPAC name is 17-(5,6-dihydroxy-7,7-dimethyloxepan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name17-(5,6-dihydroxy-7,7-dimethyloxepan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID163042348
Molecular FormulaC30H46O5
Molecular Weight486.69 g/mol
Exact Mass486.33
IUPAC Name17-(5,6-dihydroxy-7,7-dimethyloxepan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one
SMILESCC1(C)OCC(C2CC=C3C2(C)CCC2C4(C)C=CC(=O)C(C)(C)C4CC(O)C32C)CC(O)C1O
InChIInChI=1S/C30H46O5/c1-26(2)22-15-24(33)30(7)20-9-8-18(17-14-19(31)25(34)27(3,4)35-16-17)28(20,5)12-10-21(30)29(22,6)13-11-23(26)32/h9,11,13,17-19,21-22,24-25,31,33-34H,8,10,12,14-16H2,1-7H3
InChIKeyLMQJUMGIHTWTHY-UHFFFAOYSA-N
XLogP4.44
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.69
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 17-(5,6-dihydroxy-7,7-dimethyloxepan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

7-hydroxy-17-[5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 162886329
[17-(5-hydroxyoxolan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 163003553
(2R)-2-hydroxy-4-[(5R,7R,8R,9R,10R,13S,17R)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 163032189
[(5R,7R,8R,10R,13S,17S)-17-[(3S)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
CID 46237231
[(5S,7R,8R,9R,10R,13R,17R)-17-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 162904585
(5S,6R,7S,8R,9R,10R,13S,17R)-17-(furan-3-yl)-6,7-dihydroxy-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 162852054
methyl 3-acetyloxy-3-[9-acetyloxy-3-(5,6-dihydroxy-7,7-dimethyloxepan-3-yl)-3a,6,9a-trimethyl-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 162911178
[(3R,5R,7R,8R,9R,10S,13S,17S)-7-hydroxy-17-[(3S,5R,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbut-2-enoate
CID 23658647
(1R,4bR,5R,6aR,10aR,10bR,12aR)-1-(furan-3-yl)-1,5-dihydroxy-4b,7,7,10a,12a-pentamethyl-5,6,6a,10b,11,12-hexahydronaphtho[2,1-f]isochromene-3,8-dione
CID 52952113
[(5R,7R,8R,9R,10R,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] benzoate
CID 162880289
(5R,9R,10R,13S,14S,17S)-17-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-4,4,10,13-tetramethyl-2,5,6,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 162919395
[(3R,5R,7R,8R,9R,10S,13S,17S)-17-[(3S,5R,6R)-6-(1,2-dihydroxypropan-2-yl)-5-hydroxyoxan-3-yl]-7-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutanoate
CID 23658648

Frequently Asked Questions

What is the IUPAC name of 17-(5,6-dihydroxy-7,7-dimethyloxepan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of 17-(5,6-dihydroxy-7,7-dimethyloxepan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one (CID 163042348) is 17-(5,6-dihydroxy-7,7-dimethyloxepan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 17-(5,6-dihydroxy-7,7-dimethyloxepan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for 17-(5,6-dihydroxy-7,7-dimethyloxepan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one is CC1(C)OCC(C2CC=C3C2(C)CCC2C4(C)C=CC(=O)C(C)(C)C4CC(O)C32C)CC(O)C1O.
What is the InChIKey of 17-(5,6-dihydroxy-7,7-dimethyloxepan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is LMQJUMGIHTWTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O5/c1-26(2)22-15-24(33)30(7)20-9-8-18(17-14-19(31)25(34)27(3,4)35-16-17)28(20,5)12-10-21(30)29(22,6)13-11-23(26)32/h9,11,13,17-19,21-22,24-25,31,33-34H,8,10,12,14-16H2,1-7H3.
What are the key properties of 17-(5,6-dihydroxy-7,7-dimethyloxepan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one?
17-(5,6-dihydroxy-7,7-dimethyloxepan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 486.69 g/mol, XLogP of 4.44, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(5,6-dihydroxy-7,7-dimethyloxepan-3-yl)-7-hydroxy-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 163042348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).