methyl (4R)-4-[(5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C26H44O5S — CID 23253225

IUPACmethyl (4R)-4-[(5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OS(C)(=O)=O)C[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H44O5S/c1-17(9-12-23(27)30-4)19-10-11-20-24-21(13-15-26(19,20)3)25(2)14-7-6-8-18(25)16-22(24)31-32(5,28)29/h17-22,24H,6-16H2,1-5H3/t17-,18+,19-,20+,21+,22-,24+,25+,26-/m1/s1
InChIKeyGQXUQZSMJNZFOS-DDVQXDAKSA-N
MW468.70 g/mol
LogP5.58
Rot. Bonds6

About methyl (4R)-4-[(5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

methyl (4R)-4-[(5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 23253225) has the molecular formula C26H44O5S and a molecular weight of 468.70 g/mol. Its IUPAC name is methyl (4R)-4-[(5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID23253225
Molecular FormulaC26H44O5S
Molecular Weight468.70 g/mol
Exact Mass468.29
IUPAC Namemethyl (4R)-4-[(5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OS(C)(=O)=O)C[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H44O5S/c1-17(9-12-23(27)30-4)19-10-11-20-24-21(13-15-26(19,20)3)25(2)14-7-6-8-18(25)16-22(24)31-32(5,28)29/h17-22,24H,6-16H2,1-5H3/t17-,18+,19-,20+,21+,22-,24+,25+,26-/m1/s1
InChIKeyGQXUQZSMJNZFOS-DDVQXDAKSA-N
XLogP5.58
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.70
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (4R)-4-[(5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Related Compounds

methyl (4R)-4-[(7R,9S,14S)-10,13-dimethyl-7-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 146665187
methyl (4R)-4-[(10S,13R)-10,13-dimethyl-7-(oxan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 134179216
ethane;methyl (4R)-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CID 145213930
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dimethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 130361989
methyl (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 21140625
methyl (4S)-4-[(3S,5R,7R,8S,9R,10S,13R,14R,17S)-7-acetyloxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 125029686
methyl (4R)-4-[(3R,5S,7R,8R,9R,10S,13R,14R,17R)-3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 162901995
methyl (4S)-4-[(3R,5S,7R,8R,9R,10S,13R,14R,17R)-3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 7173505
methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3,7-bis[[ethyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 91751892
methyl (4R)-4-[(2S,5R,7R,11R,12S,15R,16R)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]pentanoate
CID 140901429
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-ethoxycarbonyloxy-10,13-dimethyl-7,12-bis(methylsulfonyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 11039556
(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-(phosphonooxymethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 153348988

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl (4R)-4-[(5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 23253225) is methyl (4R)-4-[(5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OS(C)(=O)=O)C[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of methyl (4R)-4-[(5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is GQXUQZSMJNZFOS-DDVQXDAKSA-N. The full InChI is InChI=1S/C26H44O5S/c1-17(9-12-23(27)30-4)19-10-11-20-24-21(13-15-26(19,20)3)25(2)14-7-6-8-18(25)16-22(24)31-32(5,28)29/h17-22,24H,6-16H2,1-5H3/t17-,18+,19-,20+,21+,22-,24+,25+,26-/m1/s1.
What are the key properties of methyl (4R)-4-[(5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
methyl (4R)-4-[(5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 468.70 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(5S,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 23253225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).