12-O-ethyl 16-O,16-O'-dimethyl (10R,12S,13S,14S)-2,2-bis(benzenesulfonyl)-3,6,7,10,11,12,13,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-12,16,16-tricarboxylate

C36H40O10S2 — CID 101451674

IUPAC12-O-ethyl 16-O,16-O'-dimethyl (10R,12S,13S,14S)-2,2-bis(benzenesulfonyl)-3,6,7,10,11,12,13,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-12,16,16-tricarboxylate
SMILESCCOC(=O)[C@H]1CC2=C(CCC3=CCC(S(=O)(=O)c4ccccc4)(S(=O)(=O)c4ccccc4)C[C@H]32)[C@H]2CC(C(=O)OC)(C(=O)OC)C[C@H]12
InChIInChI=1S/C36H40O10S2/c1-4-46-32(37)28-19-27-26(30-20-35(21-31(28)30,33(38)44-2)34(39)45-3)16-15-23-17-18-36(22-29(23)27,47(40,41)24-11-7-5-8-12-24)48(42,43)25-13-9-6-10-14-25/h5-14,17,28-31H,4,15-16,18-22H2,1-3H3/t28-,29+,30+,31+/m0/s1
InChIKeyBILBMBQUZDVXPR-UJOGNLFBSA-N
MW696.84 g/mol
LogP5.00
Rot. Bonds8

About 12-O-ethyl 16-O,16-O'-dimethyl (10R,12S,13S,14S)-2,2-bis(benzenesulfonyl)-3,6,7,10,11,12,13,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-12,16,16-tricarboxylate

12-O-ethyl 16-O,16-O'-dimethyl (10R,12S,13S,14S)-2,2-bis(benzenesulfonyl)-3,6,7,10,11,12,13,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-12,16,16-tricarboxylate (PubChem CID 101451674) has the molecular formula C36H40O10S2 and a molecular weight of 696.84 g/mol. Its IUPAC name is 12-O-ethyl 16-O,16-O'-dimethyl (10R,12S,13S,14S)-2,2-bis(benzenesulfonyl)-3,6,7,10,11,12,13,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-12,16,16-tricarboxylate.

Molecular Properties

Compound Name12-O-ethyl 16-O,16-O'-dimethyl (10R,12S,13S,14S)-2,2-bis(benzenesulfonyl)-3,6,7,10,11,12,13,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-12,16,16-tricarboxylate
PubChem CID101451674
Molecular FormulaC36H40O10S2
Molecular Weight696.84 g/mol
Exact Mass696.21
IUPAC Name12-O-ethyl 16-O,16-O'-dimethyl (10R,12S,13S,14S)-2,2-bis(benzenesulfonyl)-3,6,7,10,11,12,13,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-12,16,16-tricarboxylate
SMILESCCOC(=O)[C@H]1CC2=C(CCC3=CCC(S(=O)(=O)c4ccccc4)(S(=O)(=O)c4ccccc4)C[C@H]32)[C@H]2CC(C(=O)OC)(C(=O)OC)C[C@H]12
InChIInChI=1S/C36H40O10S2/c1-4-46-32(37)28-19-27-26(30-20-35(21-31(28)30,33(38)44-2)34(39)45-3)16-15-23-17-18-36(22-29(23)27,47(40,41)24-11-7-5-8-12-24)48(42,43)25-13-9-6-10-14-25/h5-14,17,28-31H,4,15-16,18-22H2,1-3H3/t28-,29+,30+,31+/m0/s1
InChIKeyBILBMBQUZDVXPR-UJOGNLFBSA-N
XLogP5.00
TPSA147.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.84
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 12-O-ethyl 16-O,16-O'-dimethyl (10R,12S,13S,14S)-2,2-bis(benzenesulfonyl)-3,6,7,10,11,12,13,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-12,16,16-tricarboxylate with MolForge

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Related Compounds

dimethyl (3aS,4S)-4,6-bis(benzenesulfonyl)-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 394475
Diethyl 2-[2,2-bis(benzenesulfonyl)-1-phenylethyl]propanedioate
CID 102289012
12-O-ethyl 16-O,16-O'-dimethyl (10S,12R,13R)-2,2-bis(benzenesulfonyl)-3,6,7,10,11,12,13,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-12,16,16-tricarboxylate
CID 134840809
2-O,2-O'-diethyl 4-O-methyl (3aS,4S,5R,7aR)-5-(benzenesulfonyl)-7-methylidene-3,3a,4,5,6,7a-hexahydro-1H-indene-2,2,4-tricarboxylate
CID 134947947
dichloromethane;12-O-ethyl 16-O,16-O'-dimethyl (10S,12R,13R,14R)-2,2-bis(benzenesulfonyl)-3,6,7,10,11,12,13,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-12,16,16-tricarboxylate;12-O-ethyl 16-O,16-O'-dimethyl (10R,12S,13S,14S)-2,2-bis(benzenesulfonyl)-3,6,7,10,11,12,13,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-12,16,16-tricarboxylate
CID 139039239
dimethyl 4,6-bis(benzenesulfonyl)-3,3a,4,5-tetrahydro-1H-pentalene-2,2-dicarboxylate
CID 496738
cis-diethyl (3S,4S)-3-(2-methoxy-2-oxoethyl)-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate
CID 10095485
trans-diethyl (3R,4S)-3-(2-methoxy-2-oxoethyl)-4-[(4-methylphenyl)sulfonylmethyl]cyclopentane-1,1-dicarboxylate
CID 10253442
[2-[(8S,10S,13S,14S,16R,17S)-16-[bis(benzenesulfinyl)methyl]-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 10974214
2-[4-(10,13-Dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]ethanesulfonate;triphenylsulfanium
CID 87529840
[2-[(8S,10S,13S,14S,16R,17S)-16-[benzenesulfinyl(phenylsulfanyl)methyl]-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 88359803
[2-[(8S,10S,13S,14S,16S,17S)-16-[benzenesulfinyl(phenylsulfanyl)methyl]-10,13-dimethyl-3-oxo-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 88359804

Frequently Asked Questions

What is the IUPAC name of 12-O-ethyl 16-O,16-O'-dimethyl (10R,12S,13S,14S)-2,2-bis(benzenesulfonyl)-3,6,7,10,11,12,13,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-12,16,16-tricarboxylate?
The IUPAC name of 12-O-ethyl 16-O,16-O'-dimethyl (10R,12S,13S,14S)-2,2-bis(benzenesulfonyl)-3,6,7,10,11,12,13,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-12,16,16-tricarboxylate (CID 101451674) is 12-O-ethyl 16-O,16-O'-dimethyl (10R,12S,13S,14S)-2,2-bis(benzenesulfonyl)-3,6,7,10,11,12,13,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-12,16,16-tricarboxylate.
What is the SMILES notation for 12-O-ethyl 16-O,16-O'-dimethyl (10R,12S,13S,14S)-2,2-bis(benzenesulfonyl)-3,6,7,10,11,12,13,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-12,16,16-tricarboxylate?
The canonical SMILES for 12-O-ethyl 16-O,16-O'-dimethyl (10R,12S,13S,14S)-2,2-bis(benzenesulfonyl)-3,6,7,10,11,12,13,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-12,16,16-tricarboxylate is CCOC(=O)[C@H]1CC2=C(CCC3=CCC(S(=O)(=O)c4ccccc4)(S(=O)(=O)c4ccccc4)C[C@H]32)[C@H]2CC(C(=O)OC)(C(=O)OC)C[C@H]12.
What is the InChIKey of 12-O-ethyl 16-O,16-O'-dimethyl (10R,12S,13S,14S)-2,2-bis(benzenesulfonyl)-3,6,7,10,11,12,13,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-12,16,16-tricarboxylate?
The InChIKey is BILBMBQUZDVXPR-UJOGNLFBSA-N. The full InChI is InChI=1S/C36H40O10S2/c1-4-46-32(37)28-19-27-26(30-20-35(21-31(28)30,33(38)44-2)34(39)45-3)16-15-23-17-18-36(22-29(23)27,47(40,41)24-11-7-5-8-12-24)48(42,43)25-13-9-6-10-14-25/h5-14,17,28-31H,4,15-16,18-22H2,1-3H3/t28-,29+,30+,31+/m0/s1.
What are the key properties of 12-O-ethyl 16-O,16-O'-dimethyl (10R,12S,13S,14S)-2,2-bis(benzenesulfonyl)-3,6,7,10,11,12,13,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-12,16,16-tricarboxylate?
12-O-ethyl 16-O,16-O'-dimethyl (10R,12S,13S,14S)-2,2-bis(benzenesulfonyl)-3,6,7,10,11,12,13,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-12,16,16-tricarboxylate has a molecular weight of 696.84 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 12-O-ethyl 16-O,16-O'-dimethyl (10R,12S,13S,14S)-2,2-bis(benzenesulfonyl)-3,6,7,10,11,12,13,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-12,16,16-tricarboxylate is sourced from PubChem (CID 101451674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).