methyl (7R,10R,11R,13S)-10,13-dimethyl-11-methylsulfonyloxy-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate

C25H34O8S — CID 58700854

IUPACmethyl (7R,10R,11R,13S)-10,13-dimethyl-11-methylsulfonyloxy-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
SMILESCOC(=O)C1CC2=CC(=O)CC[C@]2(C)C2C(OS(C)(=O)=O)C[C@@]3(C)C(CCC34CCC(=O)O4)C12
InChIInChI=1S/C25H34O8S/c1-23-8-5-15(26)11-14(23)12-16(22(28)31-3)20-17-6-9-25(10-7-19(27)32-25)24(17,2)13-18(21(20)23)33-34(4,29)30/h11,16-18,20-21H,5-10,12-13H2,1-4H3/t16?,17?,18?,20?,21?,23-,24-,25?/m0/s1
InChIKeyCKLAKMSTXODAGW-ZUWZTHAISA-N
MW494.61 g/mol
LogP2.95
Rot. Bonds3

About methyl (7R,10R,11R,13S)-10,13-dimethyl-11-methylsulfonyloxy-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate

methyl (7R,10R,11R,13S)-10,13-dimethyl-11-methylsulfonyloxy-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate (PubChem CID 58700854) has the molecular formula C25H34O8S and a molecular weight of 494.61 g/mol. Its IUPAC name is methyl (7R,10R,11R,13S)-10,13-dimethyl-11-methylsulfonyloxy-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate.

Molecular Properties

Compound Namemethyl (7R,10R,11R,13S)-10,13-dimethyl-11-methylsulfonyloxy-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
PubChem CID58700854
Molecular FormulaC25H34O8S
Molecular Weight494.61 g/mol
Exact Mass494.20
IUPAC Namemethyl (7R,10R,11R,13S)-10,13-dimethyl-11-methylsulfonyloxy-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
SMILESCOC(=O)C1CC2=CC(=O)CC[C@]2(C)C2C(OS(C)(=O)=O)C[C@@]3(C)C(CCC34CCC(=O)O4)C12
InChIInChI=1S/C25H34O8S/c1-23-8-5-15(26)11-14(23)12-16(22(28)31-3)20-17-6-9-25(10-7-19(27)32-25)24(17,2)13-18(21(20)23)33-34(4,29)30/h11,16-18,20-21H,5-10,12-13H2,1-4H3/t16?,17?,18?,20?,21?,23-,24-,25?/m0/s1
InChIKeyCKLAKMSTXODAGW-ZUWZTHAISA-N
XLogP2.95
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (7R,10R,11R,13S)-10,13-dimethyl-11-methylsulfonyloxy-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate 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

methyl 11-methoxy-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 20670200
methyl (7R,10R,11R,13S,17R)-11-acetyloxy-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 59086330
methyl (7S,8S,9S,10R,11R,13S,14S,17R)-11-acetyloxy-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 134990996
methyl (7R,8S,9S,10R,11R,13S)-10,11,13-trimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 58825369
methyl (2S,10R,11S,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate
CID 58606549
methyl (1R,2S,9R,10R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate
CID 58595788
methyl (1R,2S,10R,11S,14R,15S)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate
CID 134695348
(8S,9S,10R,13S,14S,17S)-17-hydroxy-17-(3-methoxy-3-oxopropyl)-10,13-dimethyl-11-methylsulfonyloxy-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7-carboxylic acid
CID 87759375
methyl 10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 21133145
methyl (1R,2S,6R,10R,16S,18S)-2,16-dimethyl-5,5'-dioxospiro[7,19-dioxahexacyclo[9.8.0.01,18.02,8.06,8.012,16]nonadecane-15,2'-oxolane]-10-carboxylate;methyl (2R,5R,11R,18R)-5,18-dimethyl-5',15-dioxospiro[3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadec-13-ene-6,2'-oxolane]-11-carboxylate
CID 157162730
methyl 11-methoxy-10,13-dimethyl-3,5'-dioxospiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 91383914
methyl N-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]carbamate
CID 90679212

Frequently Asked Questions

What is the IUPAC name of methyl (7R,10R,11R,13S)-10,13-dimethyl-11-methylsulfonyloxy-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate?
The IUPAC name of methyl (7R,10R,11R,13S)-10,13-dimethyl-11-methylsulfonyloxy-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate (CID 58700854) is methyl (7R,10R,11R,13S)-10,13-dimethyl-11-methylsulfonyloxy-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate.
What is the SMILES notation for methyl (7R,10R,11R,13S)-10,13-dimethyl-11-methylsulfonyloxy-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate?
The canonical SMILES for methyl (7R,10R,11R,13S)-10,13-dimethyl-11-methylsulfonyloxy-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate is COC(=O)C1CC2=CC(=O)CC[C@]2(C)C2C(OS(C)(=O)=O)C[C@@]3(C)C(CCC34CCC(=O)O4)C12.
What is the InChIKey of methyl (7R,10R,11R,13S)-10,13-dimethyl-11-methylsulfonyloxy-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate?
The InChIKey is CKLAKMSTXODAGW-ZUWZTHAISA-N. The full InChI is InChI=1S/C25H34O8S/c1-23-8-5-15(26)11-14(23)12-16(22(28)31-3)20-17-6-9-25(10-7-19(27)32-25)24(17,2)13-18(21(20)23)33-34(4,29)30/h11,16-18,20-21H,5-10,12-13H2,1-4H3/t16?,17?,18?,20?,21?,23-,24-,25?/m0/s1.
What are the key properties of methyl (7R,10R,11R,13S)-10,13-dimethyl-11-methylsulfonyloxy-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate?
methyl (7R,10R,11R,13S)-10,13-dimethyl-11-methylsulfonyloxy-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate has a molecular weight of 494.61 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7R,10R,11R,13S)-10,13-dimethyl-11-methylsulfonyloxy-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate is sourced from PubChem (CID 58700854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).