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

C53H68O2 — CID 20588751

IUPAC10,13-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
SMILESCc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(C)cc5)cc4)CCC4(C)C(CCC5C4CCC4(C)C(C(C)CCCC(C)C)CCC54)C3)cc2)cc1
InChIInChI=1S/C53H68O2/c1-36(2)9-8-10-39(5)48-29-30-49-47-28-19-42-35-53(34-33-51(42,6)50(47)31-32-52(48,49)7,40-15-24-45(25-16-40)54-43-20-11-37(3)12-21-43)41-17-26-46(27-18-41)55-44-22-13-38(4)14-23-44/h11-18,20-27,36,39,42,47-50H,8-10,19,28-35H2,1-7H3
InChIKeyPZUPUCLOJAGSKM-UHFFFAOYSA-N
MW737.12 g/mol
LogP15.30
Rot. Bonds11

About 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

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 (PubChem CID 20588751) has the molecular formula C53H68O2 and a molecular weight of 737.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10,13-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
PubChem CID20588751
Molecular FormulaC53H68O2
Molecular Weight737.12 g/mol
Exact Mass736.52
IUPAC Name10,13-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
SMILESCc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(C)cc5)cc4)CCC4(C)C(CCC5C4CCC4(C)C(C(C)CCCC(C)C)CCC54)C3)cc2)cc1
InChIInChI=1S/C53H68O2/c1-36(2)9-8-10-39(5)48-29-30-49-47-28-19-42-35-53(34-33-51(42,6)50(47)31-32-52(48,49)7,40-15-24-45(25-16-40)54-43-20-11-37(3)12-21-43)41-17-26-46(27-18-41)55-44-22-13-38(4)14-23-44/h11-18,20-27,36,39,42,47-50H,8-10,19,28-35H2,1-7H3
InChIKeyPZUPUCLOJAGSKM-UHFFFAOYSA-N
XLogP15.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.12
LogP ≤ 515.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

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
(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
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
(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
[(8R,9S,10S,13R,14S,17R)-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]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 21140217
[(5S)-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]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 45044216
[(3R,5S,8R,9R,10S,13S,14R,17S)-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]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 125034244
(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
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
CID 10795461
CID 10795461
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
(5R,8R,14R)-10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
CID 45048634

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(C)cc5)cc4)CCC4(C)C(CCC5C4CCC4(C)C(C(C)CCCC(C)C)CCC54)C3)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is PZUPUCLOJAGSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H68O2/c1-36(2)9-8-10-39(5)48-29-30-49-47-28-19-42-35-53(34-33-51(42,6)50(47)31-32-52(48,49)7,40-15-24-45(25-16-40)54-43-20-11-37(3)12-21-43)41-17-26-46(27-18-41)55-44-22-13-38(4)14-23-44/h11-18,20-27,36,39,42,47-50H,8-10,19,28-35H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 737.12 g/mol, XLogP of 15.30, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20588751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).