actinium;17-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C19H26AcO2 — CID 59877657

IUPACactinium;17-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC12CCC(=O)C=C1C=CC1C2CCC2(C)C(O)CCC12.[Ac]
InChIInChI=1S/C19H26O2.Ac/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18;/h3-4,11,14-17,21H,5-10H2,1-2H3;
InChIKeyNVQUPSXUGDPEQX-UHFFFAOYSA-N
MW513.42 g/mol
LogP3.66
Rot. Bonds

About actinium;17-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

actinium;17-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 59877657) has the molecular formula C19H26AcO2 and a molecular weight of 513.42 g/mol. Its IUPAC name is actinium;17-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Nameactinium;17-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID59877657
Molecular FormulaC19H26AcO2
Molecular Weight513.42 g/mol
Exact Mass513.22
IUPAC Nameactinium;17-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC12CCC(=O)C=C1C=CC1C2CCC2(C)C(O)CCC12.[Ac]
InChIInChI=1S/C19H26O2.Ac/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18;/h3-4,11,14-17,21H,5-10H2,1-2H3;
InChIKeyNVQUPSXUGDPEQX-UHFFFAOYSA-N
XLogP3.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze actinium;17-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,9S,10R,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 124514851
(8S,9R,10S,13S,14R,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 11875278
methyl (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 67859726
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 46236154
(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 25125951
(10R,13S,17S)-17-(1-iodoethyl)-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 59977056
17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;prop-1-en-2-ol
CID 142850069
(8R,9S,10S,13S,14R)-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 163014958
(8R,9S,10R,13R,14S,17S)-17-hydroxy-10,13,17-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124897067
(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) propanoate
CID 14333868
(4R)-4-[(8R,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 126969007
4-(10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)pent-2-enoic acid
CID 73190077

Frequently Asked Questions

What is the IUPAC name of actinium;17-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of actinium;17-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 59877657) is actinium;17-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for actinium;17-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for actinium;17-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is CC12CCC(=O)C=C1C=CC1C2CCC2(C)C(O)CCC12.[Ac].
What is the InChIKey of actinium;17-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is NVQUPSXUGDPEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O2.Ac/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18;/h3-4,11,14-17,21H,5-10H2,1-2H3;.
What are the key properties of actinium;17-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
actinium;17-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 513.42 g/mol, XLogP of 3.66, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;17-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 59877657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).