6-ethylperoxy-3-(1-hydroperoxyethyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene

C33H58O4 — CID 58289289

IUPAC6-ethylperoxy-3-(1-hydroperoxyethyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
SMILESCCOOC1CC2C3CCC(C(C)CCC=C(C)C)C3(C)CCC2C2(C)CCC(C(C)OO)C(C)(C)C12
InChIInChI=1S/C33H58O4/c1-10-35-37-29-20-24-27-15-14-25(22(4)13-11-12-21(2)3)32(27,8)18-17-28(24)33(9)19-16-26(23(5)36-34)31(6,7)30(29)33/h12,22-30,34H,10-11,13-20H2,1-9H3
InChIKeyQWFQNNPADPISGT-UHFFFAOYSA-N
MW518.82 g/mol
LogP9.10
Rot. Bonds9

About 6-ethylperoxy-3-(1-hydroperoxyethyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene

6-ethylperoxy-3-(1-hydroperoxyethyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene (PubChem CID 58289289) has the molecular formula C33H58O4 and a molecular weight of 518.82 g/mol. Its IUPAC name is 6-ethylperoxy-3-(1-hydroperoxyethyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name6-ethylperoxy-3-(1-hydroperoxyethyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
PubChem CID58289289
Molecular FormulaC33H58O4
Molecular Weight518.82 g/mol
Exact Mass518.43
IUPAC Name6-ethylperoxy-3-(1-hydroperoxyethyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
SMILESCCOOC1CC2C3CCC(C(C)CCC=C(C)C)C3(C)CCC2C2(C)CCC(C(C)OO)C(C)(C)C12
InChIInChI=1S/C33H58O4/c1-10-35-37-29-20-24-27-15-14-25(22(4)13-11-12-21(2)3)32(27,8)18-17-28(24)33(9)19-16-26(23(5)36-34)31(6,7)30(29)33/h12,22-30,34H,10-11,13-20H2,1-9H3
InChIKeyQWFQNNPADPISGT-UHFFFAOYSA-N
XLogP9.10
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.82
LogP ≤ 59.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 6-ethylperoxy-3-(1-hydroperoxyethyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene with MolForge

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Related Compounds

10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
CID 13083456
3-(1-hydroperoxyethyl)-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 58444959
3,4,4,10,13-pentamethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 147667311
(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 91739043
(1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,8,15-trimethyl-14-(6-methylhept-5-en-2-yl)pentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 134906962
(1S,2R,5S,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-ol
CID 22794580
ethyl 6-[(3R,6S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate
CID 91409410
(8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-ol
CID 174771075
4-[[(17S)-10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine
CID 134243552
(3S)-10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6432322
(3R,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162965236
(3R,6S,7R,10R,13R)-10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol
CID 163071212

Frequently Asked Questions

What is the IUPAC name of 6-ethylperoxy-3-(1-hydroperoxyethyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The IUPAC name of 6-ethylperoxy-3-(1-hydroperoxyethyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene (CID 58289289) is 6-ethylperoxy-3-(1-hydroperoxyethyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for 6-ethylperoxy-3-(1-hydroperoxyethyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The canonical SMILES for 6-ethylperoxy-3-(1-hydroperoxyethyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene is CCOOC1CC2C3CCC(C(C)CCC=C(C)C)C3(C)CCC2C2(C)CCC(C(C)OO)C(C)(C)C12.
What is the InChIKey of 6-ethylperoxy-3-(1-hydroperoxyethyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The InChIKey is QWFQNNPADPISGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58O4/c1-10-35-37-29-20-24-27-15-14-25(22(4)13-11-12-21(2)3)32(27,8)18-17-28(24)33(9)19-16-26(23(5)36-34)31(6,7)30(29)33/h12,22-30,34H,10-11,13-20H2,1-9H3.
What are the key properties of 6-ethylperoxy-3-(1-hydroperoxyethyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
6-ethylperoxy-3-(1-hydroperoxyethyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene has a molecular weight of 518.82 g/mol, XLogP of 9.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylperoxy-3-(1-hydroperoxyethyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 58289289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).