(10R,13S)-17-iodo-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one

C19H23IO — CID 67975988

IUPAC(10R,13S)-17-iodo-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1C=CC1C2CC[C@]2(C)C(I)=CCC12
InChIInChI=1S/C19H23IO/c1-18-9-7-13(21)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3-4,6,11,14-16H,5,7-10H2,1-2H3/t14?,15?,16?,18-,19-/m0/s1
InChIKeyDZHUEOOCVPUSMH-WFZCBACDSA-N
MW394.30 g/mol
LogP5.22
Rot. Bonds

About (10R,13S)-17-iodo-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one

(10R,13S)-17-iodo-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 67975988) has the molecular formula C19H23IO and a molecular weight of 394.30 g/mol. Its IUPAC name is (10R,13S)-17-iodo-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(10R,13S)-17-iodo-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID67975988
Molecular FormulaC19H23IO
Molecular Weight394.30 g/mol
Exact Mass394.08
IUPAC Name(10R,13S)-17-iodo-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C=C1C=CC1C2CC[C@]2(C)C(I)=CCC12
InChIInChI=1S/C19H23IO/c1-18-9-7-13(21)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3-4,6,11,14-16H,5,7-10H2,1-2H3/t14?,15?,16?,18-,19-/m0/s1
InChIKeyDZHUEOOCVPUSMH-WFZCBACDSA-N
XLogP5.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.30
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(8R,9R,10S,13S,14S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 154230465
(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
(3aS,3bR,9aR,9bS,11aS)-9a,11a-dimethyl-3,3a,3b,8,9,9b,10,11-octahydro-2H-naphtho[2,1-e]isoindole-1,7-dione
CID 15340860
actinium;17-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 59877657
(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
(8R,9R,10R,13S,14S,17R)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 7091688
(8S,9S,10R,13S,14S)-13-ethyl-10-methyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 141222018
(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
(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

Frequently Asked Questions

What is the IUPAC name of (10R,13S)-17-iodo-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (10R,13S)-17-iodo-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one (CID 67975988) is (10R,13S)-17-iodo-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (10R,13S)-17-iodo-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (10R,13S)-17-iodo-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one is C[C@]12CCC(=O)C=C1C=CC1C2CC[C@]2(C)C(I)=CCC12.
What is the InChIKey of (10R,13S)-17-iodo-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is DZHUEOOCVPUSMH-WFZCBACDSA-N. The full InChI is InChI=1S/C19H23IO/c1-18-9-7-13(21)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3-4,6,11,14-16H,5,7-10H2,1-2H3/t14?,15?,16?,18-,19-/m0/s1.
What are the key properties of (10R,13S)-17-iodo-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one?
(10R,13S)-17-iodo-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 394.30 g/mol, XLogP of 5.22, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13S)-17-iodo-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 67975988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).