17-hydroxy-10,13-dimethyl-11-(4-pentoxyphenyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C30H42O3 — CID 142045762

IUPAC17-hydroxy-10,13-dimethyl-11-(4-pentoxyphenyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCCCCCOc1ccc(C2CC3(C)C(O)CCC3C3CCC4=CC(=O)CCC4(C)C23)cc1
InChIInChI=1S/C30H42O3/c1-4-5-6-17-33-23-10-7-20(8-11-23)25-19-30(3)26(13-14-27(30)32)24-12-9-21-18-22(31)15-16-29(21,2)28(24)25/h7-8,10-11,18,24-28,32H,4-6,9,12-17,19H2,1-3H3
InChIKeyUMCPYTIORINWTJ-UHFFFAOYSA-N
MW450.66 g/mol
LogP6.84
Rot. Bonds6

About 17-hydroxy-10,13-dimethyl-11-(4-pentoxyphenyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

17-hydroxy-10,13-dimethyl-11-(4-pentoxyphenyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 142045762) has the molecular formula C30H42O3 and a molecular weight of 450.66 g/mol. Its IUPAC name is 17-hydroxy-10,13-dimethyl-11-(4-pentoxyphenyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name17-hydroxy-10,13-dimethyl-11-(4-pentoxyphenyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID142045762
Molecular FormulaC30H42O3
Molecular Weight450.66 g/mol
Exact Mass450.31
IUPAC Name17-hydroxy-10,13-dimethyl-11-(4-pentoxyphenyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCCCCCOc1ccc(C2CC3(C)C(O)CCC3C3CCC4=CC(=O)CCC4(C)C23)cc1
InChIInChI=1S/C30H42O3/c1-4-5-6-17-33-23-10-7-20(8-11-23)25-19-30(3)26(13-14-27(30)32)24-12-9-21-18-22(31)15-16-29(21,2)28(24)25/h7-8,10-11,18,24-28,32H,4-6,9,12-17,19H2,1-3H3
InChIKeyUMCPYTIORINWTJ-UHFFFAOYSA-N
XLogP6.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.66
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

11-[4-[(E)-but-2-enoxy]phenyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 142045626
11-[4-(disulfanyloxy)phenyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 142045613
11-(2,3-dihydro-1,4-benzodioxin-6-yl)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 145342861
11-[4-(dimethylamino)phenyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;ethynylcyclopropane
CID 145342837
(8S,10R,13S)-11-(4-methoxyphenyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 145342869
2-[(8S,9S,10R,11R,13S,14S,17R)-10,13-dimethyl-3-oxo-11-pentoxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 88668101
4-[4-[(5S,8S,9R,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]phenoxy]butanoic acid
CID 70127739
(8S,10R,11S,13S,14S,17R)-17-(1-cyclopropylethyl)-17-hydroxy-11-(4-methoxyphenyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 129295332
(8S,9S,10R,13R,14S,17S)-17-ethyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68595441
(8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-11-hydroxy-10,13-dimethyl-17-pentoxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 88801549
(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7985137
(8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162931702

Frequently Asked Questions

What is the IUPAC name of 17-hydroxy-10,13-dimethyl-11-(4-pentoxyphenyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of 17-hydroxy-10,13-dimethyl-11-(4-pentoxyphenyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 142045762) is 17-hydroxy-10,13-dimethyl-11-(4-pentoxyphenyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 17-hydroxy-10,13-dimethyl-11-(4-pentoxyphenyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for 17-hydroxy-10,13-dimethyl-11-(4-pentoxyphenyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CCCCCOc1ccc(C2CC3(C)C(O)CCC3C3CCC4=CC(=O)CCC4(C)C23)cc1.
What is the InChIKey of 17-hydroxy-10,13-dimethyl-11-(4-pentoxyphenyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is UMCPYTIORINWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O3/c1-4-5-6-17-33-23-10-7-20(8-11-23)25-19-30(3)26(13-14-27(30)32)24-12-9-21-18-22(31)15-16-29(21,2)28(24)25/h7-8,10-11,18,24-28,32H,4-6,9,12-17,19H2,1-3H3.
What are the key properties of 17-hydroxy-10,13-dimethyl-11-(4-pentoxyphenyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
17-hydroxy-10,13-dimethyl-11-(4-pentoxyphenyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 450.66 g/mol, XLogP of 6.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-hydroxy-10,13-dimethyl-11-(4-pentoxyphenyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 142045762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).