[(3S,10R,13S)-10,13-dimethyl-17-pyrimidin-5-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate

C24H32N2O3S — CID 172549383

IUPAC[(3S,10R,13S)-10,13-dimethyl-17-pyrimidin-5-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate
SMILESC[C@]12CC[C@H](OS(C)(=O)=O)CC1=CCC1C2CC[C@]2(C)C(c3cncnc3)=CCC12
InChIInChI=1S/C24H32N2O3S/c1-23-10-8-18(29-30(3,27)28)12-17(23)4-5-19-21-7-6-20(16-13-25-15-26-14-16)24(21,2)11-9-22(19)23/h4,6,13-15,18-19,21-22H,5,7-12H2,1-3H3/t18-,19?,21?,22?,23-,24+/m0/s1
InChIKeyGTXLSHIWUWLWDC-ZBUMQEPMSA-N
MW428.60 g/mol
LogP4.78
Rot. Bonds3

About [(3S,10R,13S)-10,13-dimethyl-17-pyrimidin-5-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate

[(3S,10R,13S)-10,13-dimethyl-17-pyrimidin-5-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate (PubChem CID 172549383) has the molecular formula C24H32N2O3S and a molecular weight of 428.60 g/mol. Its IUPAC name is [(3S,10R,13S)-10,13-dimethyl-17-pyrimidin-5-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3S,10R,13S)-10,13-dimethyl-17-pyrimidin-5-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate
PubChem CID172549383
Molecular FormulaC24H32N2O3S
Molecular Weight428.60 g/mol
Exact Mass428.21
IUPAC Name[(3S,10R,13S)-10,13-dimethyl-17-pyrimidin-5-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate
SMILESC[C@]12CC[C@H](OS(C)(=O)=O)CC1=CCC1C2CC[C@]2(C)C(c3cncnc3)=CCC12
InChIInChI=1S/C24H32N2O3S/c1-23-10-8-18(29-30(3,27)28)12-17(23)4-5-19-21-7-6-20(16-13-25-15-26-14-16)24(21,2)11-9-22(19)23/h4,6,13-15,18-19,21-22H,5,7-12H2,1-3H3/t18-,19?,21?,22?,23-,24+/m0/s1
InChIKeyGTXLSHIWUWLWDC-ZBUMQEPMSA-N
XLogP4.78
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(3S,10R,13S)-10,13-dimethyl-17-pyrimidin-5-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate 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

[(8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 71312701
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(2,4,5,6-tetradeuterio-3-pyridinyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 169432412
[(8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
CID 144878648
[(3S,10R,13S)-17-(5-deuterio-3-pyridinyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 140959492
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate;ethanesulfonic acid
CID 75201460
(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) 2-aminoacetate
CID 118523815
[(10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate sulfate
CID 86293617
[(8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1-oxidopyridin-1-ium-3-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 71312702
(3S,8R,9R,10S,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 129460385
[2-[(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]-2-oxoethyl]-triethylazanium
CID 91502803
(E)-but-2-enedioic acid;[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 87055578
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-methylbutanoate
CID 118523770

Frequently Asked Questions

What is the IUPAC name of [(3S,10R,13S)-10,13-dimethyl-17-pyrimidin-5-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate?
The IUPAC name of [(3S,10R,13S)-10,13-dimethyl-17-pyrimidin-5-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate (CID 172549383) is [(3S,10R,13S)-10,13-dimethyl-17-pyrimidin-5-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate.
What is the SMILES notation for [(3S,10R,13S)-10,13-dimethyl-17-pyrimidin-5-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate?
The canonical SMILES for [(3S,10R,13S)-10,13-dimethyl-17-pyrimidin-5-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate is C[C@]12CC[C@H](OS(C)(=O)=O)CC1=CCC1C2CC[C@]2(C)C(c3cncnc3)=CCC12.
What is the InChIKey of [(3S,10R,13S)-10,13-dimethyl-17-pyrimidin-5-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate?
The InChIKey is GTXLSHIWUWLWDC-ZBUMQEPMSA-N. The full InChI is InChI=1S/C24H32N2O3S/c1-23-10-8-18(29-30(3,27)28)12-17(23)4-5-19-21-7-6-20(16-13-25-15-26-14-16)24(21,2)11-9-22(19)23/h4,6,13-15,18-19,21-22H,5,7-12H2,1-3H3/t18-,19?,21?,22?,23-,24+/m0/s1.
What are the key properties of [(3S,10R,13S)-10,13-dimethyl-17-pyrimidin-5-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate?
[(3S,10R,13S)-10,13-dimethyl-17-pyrimidin-5-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate has a molecular weight of 428.60 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,10R,13S)-10,13-dimethyl-17-pyrimidin-5-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate is sourced from PubChem (CID 172549383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).