[(3S,5S)-3-iodo-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-2-yl] 2,2,2-trifluoroacetate

C29H46F3IO2 — CID 45044205

IUPAC[(3S,5S)-3-iodo-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-2-yl] 2,2,2-trifluoroacetate
SMILESCC(C)CCC[C@@H](C)C1CCC2C3CC[C@H]4C[C@H](I)C(OC(=O)C(F)(F)F)CC4(C)C3CCC21C
InChIInChI=1S/C29H46F3IO2/c1-17(2)7-6-8-18(3)21-11-12-22-20-10-9-19-15-24(33)25(35-26(34)29(30,31)32)16-28(19,5)23(20)13-14-27(21,22)4/h17-25H,6-16H2,1-5H3/t18-,19+,20?,21?,22?,23?,24+,25?,27?,28?/m1/s1
InChIKeyUOMMDIWLOYTRIE-LACVELKKSA-N
MW610.58 g/mol
LogP9.00
Rot. Bonds6

About [(3S,5S)-3-iodo-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-2-yl] 2,2,2-trifluoroacetate

[(3S,5S)-3-iodo-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-2-yl] 2,2,2-trifluoroacetate (PubChem CID 45044205) has the molecular formula C29H46F3IO2 and a molecular weight of 610.58 g/mol. Its IUPAC name is [(3S,5S)-3-iodo-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-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3S,5S)-3-iodo-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-2-yl] 2,2,2-trifluoroacetate
PubChem CID45044205
Molecular FormulaC29H46F3IO2
Molecular Weight610.58 g/mol
Exact Mass610.25
IUPAC Name[(3S,5S)-3-iodo-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-2-yl] 2,2,2-trifluoroacetate
SMILESCC(C)CCC[C@@H](C)C1CCC2C3CC[C@H]4C[C@H](I)C(OC(=O)C(F)(F)F)CC4(C)C3CCC21C
InChIInChI=1S/C29H46F3IO2/c1-17(2)7-6-8-18(3)21-11-12-22-20-10-9-19-15-24(33)25(35-26(34)29(30,31)32)16-28(19,5)23(20)13-14-27(21,22)4/h17-25H,6-16H2,1-5H3/t18-,19+,20?,21?,22?,23?,24+,25?,27?,28?/m1/s1
InChIKeyUOMMDIWLOYTRIE-LACVELKKSA-N
XLogP9.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.58
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(3S,5S)-3-iodo-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-2-yl] 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,5S,8R,9R,10S,13S,14R,17R)-2-acetyloxy-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] acetate
CID 125035313
[(2S,3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-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-2-yl] 2-iodoacetate
CID 101422091
(8R,9S,10S,13R,14S,17R)-2-methoxy-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-ol
CID 57362938
[(3S,5S,8S)-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] 2,2-dimethylpropanoate
CID 177101509
[(2S,3S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 10415490
2-[[10,13-dimethyl-17-(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]oxy]-2,2-difluoroacetic acid
CID 164747598
[(2S,3S,5S,10S,13R,17R)-3-hydroxy-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-2-yl] hydrogen sulfate
CID 513880
[(3S,5S,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] 3,3,4,4,4-pentafluorobutanoate
CID 13409219
(2S,3R,5S,8R,9S,10S,13R,14S,17R)-2-fluoro-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-ol
CID 23237483
[10,13-dimethyl-17-(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] carbamate
CID 77498179
[(3S,5S)-10,13-dimethyl-17-(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] 2-methylpropanoate
CID 174031130
(2R,3S,5S,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]phenanthrene-2,3-diamine
CID 10408837

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-3-iodo-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-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(3S,5S)-3-iodo-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-2-yl] 2,2,2-trifluoroacetate (CID 45044205) is [(3S,5S)-3-iodo-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-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3S,5S)-3-iodo-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-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(3S,5S)-3-iodo-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-2-yl] 2,2,2-trifluoroacetate is CC(C)CCC[C@@H](C)C1CCC2C3CC[C@H]4C[C@H](I)C(OC(=O)C(F)(F)F)CC4(C)C3CCC21C.
What is the InChIKey of [(3S,5S)-3-iodo-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-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is UOMMDIWLOYTRIE-LACVELKKSA-N. The full InChI is InChI=1S/C29H46F3IO2/c1-17(2)7-6-8-18(3)21-11-12-22-20-10-9-19-15-24(33)25(35-26(34)29(30,31)32)16-28(19,5)23(20)13-14-27(21,22)4/h17-25H,6-16H2,1-5H3/t18-,19+,20?,21?,22?,23?,24+,25?,27?,28?/m1/s1.
What are the key properties of [(3S,5S)-3-iodo-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-2-yl] 2,2,2-trifluoroacetate?
[(3S,5S)-3-iodo-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-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 610.58 g/mol, XLogP of 9.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-3-iodo-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-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 45044205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).