3-(4-ethylperoxyphenyl)-3-(3-methoxyphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene

C42H62O3 — CID 88865779

IUPAC3-(4-ethylperoxyphenyl)-3-(3-methoxyphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
SMILESCCOOc1ccc(C2(c3cccc(OC)c3)CCC3(C)C(CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)cc1
InChIInChI=1S/C42H62O3/c1-8-44-45-34-18-15-31(16-19-34)42(32-13-10-14-35(27-32)43-7)26-25-40(5)33(28-42)17-20-36-38-22-21-37(30(4)12-9-11-29(2)3)41(38,6)24-23-39(36)40/h10,13-16,18-19,27,29-30,33,36-39H,8-9,11-12,17,20-26,28H2,1-7H3
InChIKeyDGESRGZKLZSDMY-UHFFFAOYSA-N
MW614.96 g/mol
LogP11.43
Rot. Bonds11

About 3-(4-ethylperoxyphenyl)-3-(3-methoxyphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene

3-(4-ethylperoxyphenyl)-3-(3-methoxyphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene (PubChem CID 88865779) has the molecular formula C42H62O3 and a molecular weight of 614.96 g/mol. Its IUPAC name is 3-(4-ethylperoxyphenyl)-3-(3-methoxyphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name3-(4-ethylperoxyphenyl)-3-(3-methoxyphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
PubChem CID88865779
Molecular FormulaC42H62O3
Molecular Weight614.96 g/mol
Exact Mass614.47
IUPAC Name3-(4-ethylperoxyphenyl)-3-(3-methoxyphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
SMILESCCOOc1ccc(C2(c3cccc(OC)c3)CCC3(C)C(CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)cc1
InChIInChI=1S/C42H62O3/c1-8-44-45-34-18-15-31(16-19-34)42(32-13-10-14-35(27-32)43-7)26-25-40(5)33(28-42)17-20-36-38-22-21-37(30(4)12-9-11-29(2)3)41(38,6)24-23-39(36)40/h10,13-16,18-19,27,29-30,33,36-39H,8-9,11-12,17,20-26,28H2,1-7H3
InChIKeyDGESRGZKLZSDMY-UHFFFAOYSA-N
XLogP11.43
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.96
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethylperoxyphenyl)-3-[3-(1-hydroperoxyethyl)phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;3-(3-methoxyphenyl)-3-(4-methoxyphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 158296235
10,13-dimethyl-17-(6-methylheptan-2-yl)-3,3-bis[4-(4-methylphenoxy)phenyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 20588751
3-[3-[3-[3-(3-aminophenoxy)phenyl]-17-hexan-2-yl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]aniline
CID 139386070
5-[[4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-3-phenyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]methoxy]-2-benzofuran-1,3-dione
CID 87412831
5-[[4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)-hydroperoxymethyl]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl]peroxymethyl]-2-benzofuran-1,3-dione
CID 58050896
(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,1'-cyclopropane]
CID 10597040
(8R,9S,10S,13R,14S,17R)-3,3,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 154572986
(3S,5S)-3,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 154792784
(3S,5R,8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 129265240
CID 10795461
CID 10795461
(3R,5S,8R,9S,10S,13R,14S,17R)-3-(2-hydroxy-2-phenylethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 101118005
benzene-1,3-diamine;(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 174693446

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylperoxyphenyl)-3-(3-methoxyphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The IUPAC name of 3-(4-ethylperoxyphenyl)-3-(3-methoxyphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene (CID 88865779) is 3-(4-ethylperoxyphenyl)-3-(3-methoxyphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for 3-(4-ethylperoxyphenyl)-3-(3-methoxyphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The canonical SMILES for 3-(4-ethylperoxyphenyl)-3-(3-methoxyphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene is CCOOc1ccc(C2(c3cccc(OC)c3)CCC3(C)C(CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)cc1.
What is the InChIKey of 3-(4-ethylperoxyphenyl)-3-(3-methoxyphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The InChIKey is DGESRGZKLZSDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62O3/c1-8-44-45-34-18-15-31(16-19-34)42(32-13-10-14-35(27-32)43-7)26-25-40(5)33(28-42)17-20-36-38-22-21-37(30(4)12-9-11-29(2)3)41(38,6)24-23-39(36)40/h10,13-16,18-19,27,29-30,33,36-39H,8-9,11-12,17,20-26,28H2,1-7H3.
What are the key properties of 3-(4-ethylperoxyphenyl)-3-(3-methoxyphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
3-(4-ethylperoxyphenyl)-3-(3-methoxyphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene has a molecular weight of 614.96 g/mol, XLogP of 11.43, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylperoxyphenyl)-3-(3-methoxyphenyl)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 88865779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).