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

C73H82Cl2O20S4 — CID 139039239

IUPACdichloromethane;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
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.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.ClCCl
InChIInChI=1S/2C36H40O10S2.CH2Cl2/c2*1-4-46-32(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;2-1-3/h2*5-14,17,28-31H,4,15-16,18-22H2,1-3H3;1H2/t2*28-,29+,30+,31+;/m10./s1
InChIKeyHPGSVVYIAMHXEF-LOEOWVSWSA-N
MW1478.61 g/mol
LogP11.42
Rot. Bonds16

About 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

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 (PubChem CID 139039239) has the molecular formula C73H82Cl2O20S4 and a molecular weight of 1478.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedichloromethane;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
PubChem CID139039239
Molecular FormulaC73H82Cl2O20S4
Molecular Weight1478.61 g/mol
Exact Mass1476.37
IUPAC Namedichloromethane;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
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.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.ClCCl
InChIInChI=1S/2C36H40O10S2.CH2Cl2/c2*1-4-46-32(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;2-1-3/h2*5-14,17,28-31H,4,15-16,18-22H2,1-3H3;1H2/t2*28-,29+,30+,31+;/m10./s1
InChIKeyHPGSVVYIAMHXEF-LOEOWVSWSA-N
XLogP11.42
TPSA294.36 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001478.61
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
12-O-ethyl 16-O,16-O'-dimethyl (10S,12R,13R,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 101451675
dimethyl (10R,14S)-2,2-bis(benzenesulfonyl)-3,6,7,10,11,14,15,17-octahydro-1H-cyclopenta[a]phenanthrene-16,16-dicarboxylate
CID 101451677
dimethyl (10S,14S)-2,2-bis(benzenesulfonyl)-3,6,7,10,11,14,15,17-octahydro-1H-cyclopenta[a]phenanthrene-16,16-dicarboxylate
CID 101451678
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
CID 139039240

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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.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.ClCCl.
What is the InChIKey of 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?
The InChIKey is HPGSVVYIAMHXEF-LOEOWVSWSA-N. The full InChI is InChI=1S/2C36H40O10S2.CH2Cl2/c2*1-4-46-32(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;2-1-3/h2*5-14,17,28-31H,4,15-16,18-22H2,1-3H3;1H2/t2*28-,29+,30+,31+;/m10./s1.
What are the key properties of 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?
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 has a molecular weight of 1478.61 g/mol, XLogP of 11.42, 16 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139039239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).