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

C27H34O4 — CID 145342861

IUPAC11-(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
SMILESCC12CCC(=O)C=C1CCC1C2C(c2ccc3c(c2)OCCO3)CC2(C)C(O)CCC12
InChIInChI=1S/C27H34O4/c1-26-10-9-18(28)14-17(26)4-5-19-21-6-8-24(29)27(21,2)15-20(25(19)26)16-3-7-22-23(13-16)31-12-11-30-22/h3,7,13-14,19-21,24-25,29H,4-6,8-12,15H2,1-2H3
InChIKeyYFLWXEFXSSEEBY-UHFFFAOYSA-N
MW422.57 g/mol
LogP5.04
Rot. Bonds1

About 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

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 (PubChem CID 145342861) has the molecular formula C27H34O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-(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
PubChem CID145342861
Molecular FormulaC27H34O4
Molecular Weight422.57 g/mol
Exact Mass422.25
IUPAC Name11-(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
SMILESCC12CCC(=O)C=C1CCC1C2C(c2ccc3c(c2)OCCO3)CC2(C)C(O)CCC12
InChIInChI=1S/C27H34O4/c1-26-10-9-18(28)14-17(26)4-5-19-21-6-8-24(29)27(21,2)15-20(25(19)26)16-3-7-22-23(13-16)31-12-11-30-22/h3,7,13-14,19-21,24-25,29H,4-6,8-12,15H2,1-2H3
InChIKeyYFLWXEFXSSEEBY-UHFFFAOYSA-N
XLogP5.04
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-[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
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
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
(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
(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 638016
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6013
(10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methane
CID 143378704
(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,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
(10R,11R,13R,17R)-17-ethenyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 89069921

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC12CCC(=O)C=C1CCC1C2C(c2ccc3c(c2)OCCO3)CC2(C)C(O)CCC12.
What is the InChIKey of 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?
The InChIKey is YFLWXEFXSSEEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O4/c1-26-10-9-18(28)14-17(26)4-5-19-21-6-8-24(29)27(21,2)15-20(25(19)26)16-3-7-22-23(13-16)31-12-11-30-22/h3,7,13-14,19-21,24-25,29H,4-6,8-12,15H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 422.57 g/mol, XLogP of 5.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145342861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).