3-acetyloxy-2-methylbenzoic acid;2-cyclohexyl-2-hydroxyacetic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;2-methyl-3-methylsulfanylbenzoic acid;3-phenylprop-2-yne-1,1-diol;3-sulfanylbenzoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

C114H162O38S2 — CID 162190447

IUPAC3-acetyloxy-2-methylbenzoic acid;2-cyclohexyl-2-hydroxyacetic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;2-methyl-3-methylsulfanylbenzoic acid;3-phenylprop-2-yne-1,1-diol;3-sulfanylbenzoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OC(C)=O)[C@@H]1[C@@H]2C[C@H](OC(C)=O)[C@]2(C)C([C@H](C)CCC(=O)O)CC[C@@H]12.CC(=O)Oc1cccc(C(=O)O)c1C.CC(C)(C)C(O)C(=O)O.CC(C)C(O)C(=O)O.CC(O)C(=O)O.CSc1cccc(C(=O)O)c1C.C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3[C@H](OC=O)C[C@@H]4C[C@H](OC=O)CC[C@]4(C)[C@H]3C[C@H](OC=O)[C@]12C.O=C(O)C(O)C1CCCCC1.O=C(O)c1cccc(S)c1.OC(O)C#Cc1ccccc1
InChIInChI=1S/C30H46O8.C27H40O8.C10H10O4.C9H10O2S.C9H8O2.C8H14O3.C7H6O2S.C6H12O3.C5H10O3.C3H6O3/c1-16(7-10-27(34)35)22-8-9-23-28-24(15-26(30(22,23)6)38-19(4)33)29(5)12-11-21(36-17(2)31)13-20(29)14-25(28)37-18(3)32;1-16(4-7-24(31)32)19-5-6-20-25-21(12-23(35-15-30)27(19,20)3)26(2)9-8-18(33-13-28)10-17(26)11-22(25)34-14-29;1-6-8(10(12)13)4-3-5-9(6)14-7(2)11;1-6-7(9(10)11)4-3-5-8(6)12-2;10-9(11)7-6-8-4-2-1-3-5-8;9-7(8(10)11)6-4-2-1-3-5-6;8-7(9)5-2-1-3-6(10)4-5;1-6(2,3)4(7)5(8)9;1-3(2)4(6)5(7)8;1-2(4)3(5)6/h16,20-26,28H,7-15H2,1-6H3,(H,34,35);13-23,25H,4-12H2,1-3H3,(H,31,32);3-5H,1-2H3,(H,12,13);3-5H,1-2H3,(H,10,11);1-5,9-11H;6-7,9H,1-5H2,(H,10,11);1-4,10H,(H,8,9);4,7H,1-3H3,(H,8,9);3-4,6H,1-2H3,(H,7,8);2,4H,1H3,(H,5,6)/t16-,20+,21-,22?,23+,24+,25-,26+,28+,29+,30-;16-,17+,18-,19?,20+,21+,22-,23+,25+,26+,27-;;;;;;;;/m11......../s1
InChIKeyZQFPPOXLINWMMB-HNTWNIAASA-N
MW2204.65 g/mol
LogP16.24
Rot. Bonds28

About 3-acetyloxy-2-methylbenzoic acid;2-cyclohexyl-2-hydroxyacetic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;2-methyl-3-methylsulfanylbenzoic acid;3-phenylprop-2-yne-1,1-diol;3-sulfanylbenzoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

3-acetyloxy-2-methylbenzoic acid;2-cyclohexyl-2-hydroxyacetic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;2-methyl-3-methylsulfanylbenzoic acid;3-phenylprop-2-yne-1,1-diol;3-sulfanylbenzoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 162190447) has the molecular formula C114H162O38S2 and a molecular weight of 2204.65 g/mol. Its IUPAC name is 3-acetyloxy-2-methylbenzoic acid;2-cyclohexyl-2-hydroxyacetic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;2-methyl-3-methylsulfanylbenzoic acid;3-phenylprop-2-yne-1,1-diol;3-sulfanylbenzoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

Compound Name3-acetyloxy-2-methylbenzoic acid;2-cyclohexyl-2-hydroxyacetic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;2-methyl-3-methylsulfanylbenzoic acid;3-phenylprop-2-yne-1,1-diol;3-sulfanylbenzoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
PubChem CID162190447
Molecular FormulaC114H162O38S2
Molecular Weight2204.65 g/mol
Exact Mass2203.02
IUPAC Name3-acetyloxy-2-methylbenzoic acid;2-cyclohexyl-2-hydroxyacetic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;2-methyl-3-methylsulfanylbenzoic acid;3-phenylprop-2-yne-1,1-diol;3-sulfanylbenzoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OC(C)=O)[C@@H]1[C@@H]2C[C@H](OC(C)=O)[C@]2(C)C([C@H](C)CCC(=O)O)CC[C@@H]12.CC(=O)Oc1cccc(C(=O)O)c1C.CC(C)(C)C(O)C(=O)O.CC(C)C(O)C(=O)O.CC(O)C(=O)O.CSc1cccc(C(=O)O)c1C.C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3[C@H](OC=O)C[C@@H]4C[C@H](OC=O)CC[C@]4(C)[C@H]3C[C@H](OC=O)[C@]12C.O=C(O)C(O)C1CCCCC1.O=C(O)c1cccc(S)c1.OC(O)C#Cc1ccccc1
InChIInChI=1S/C30H46O8.C27H40O8.C10H10O4.C9H10O2S.C9H8O2.C8H14O3.C7H6O2S.C6H12O3.C5H10O3.C3H6O3/c1-16(7-10-27(34)35)22-8-9-23-28-24(15-26(30(22,23)6)38-19(4)33)29(5)12-11-21(36-17(2)31)13-20(29)14-25(28)37-18(3)32;1-16(4-7-24(31)32)19-5-6-20-25-21(12-23(35-15-30)27(19,20)3)26(2)9-8-18(33-13-28)10-17(26)11-22(25)34-14-29;1-6-8(10(12)13)4-3-5-9(6)14-7(2)11;1-6-7(9(10)11)4-3-5-8(6)12-2;10-9(11)7-6-8-4-2-1-3-5-8;9-7(8(10)11)6-4-2-1-3-5-6;8-7(9)5-2-1-3-6(10)4-5;1-6(2,3)4(7)5(8)9;1-3(2)4(6)5(7)8;1-2(4)3(5)6/h16,20-26,28H,7-15H2,1-6H3,(H,34,35);13-23,25H,4-12H2,1-3H3,(H,31,32);3-5H,1-2H3,(H,12,13);3-5H,1-2H3,(H,10,11);1-5,9-11H;6-7,9H,1-5H2,(H,10,11);1-4,10H,(H,8,9);4,7H,1-3H3,(H,8,9);3-4,6H,1-2H3,(H,7,8);2,4H,1H3,(H,5,6)/t16-,20+,21-,22?,23+,24+,25-,26+,28+,29+,30-;16-,17+,18-,19?,20+,21+,22-,23+,25+,26+,27-;;;;;;;;/m11......../s1
InChIKeyZQFPPOXLINWMMB-HNTWNIAASA-N
XLogP16.24
TPSA641.18 Ų
H-Bond Donors16
H-Bond Acceptors31
Rotatable Bonds28
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002204.65
LogP ≤ 516.24
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-acetyloxy-2-methylbenzoic acid;2-cyclohexyl-2-hydroxyacetic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;2-methyl-3-methylsulfanylbenzoic acid;3-phenylprop-2-yne-1,1-diol;3-sulfanylbenzoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-2-methylbenzoic acid;2-cyclohexyl-2-hydroxyacetic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;2-methyl-3-methylsulfanylbenzoic acid;3-phenylprop-2-yne-1,1-diol;3-sulfanylbenzoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The IUPAC name of 3-acetyloxy-2-methylbenzoic acid;2-cyclohexyl-2-hydroxyacetic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;2-methyl-3-methylsulfanylbenzoic acid;3-phenylprop-2-yne-1,1-diol;3-sulfanylbenzoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 162190447) is 3-acetyloxy-2-methylbenzoic acid;2-cyclohexyl-2-hydroxyacetic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;2-methyl-3-methylsulfanylbenzoic acid;3-phenylprop-2-yne-1,1-diol;3-sulfanylbenzoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.
What is the SMILES notation for 3-acetyloxy-2-methylbenzoic acid;2-cyclohexyl-2-hydroxyacetic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;2-methyl-3-methylsulfanylbenzoic acid;3-phenylprop-2-yne-1,1-diol;3-sulfanylbenzoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The canonical SMILES for 3-acetyloxy-2-methylbenzoic acid;2-cyclohexyl-2-hydroxyacetic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;2-methyl-3-methylsulfanylbenzoic acid;3-phenylprop-2-yne-1,1-diol;3-sulfanylbenzoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OC(C)=O)[C@@H]1[C@@H]2C[C@H](OC(C)=O)[C@]2(C)C([C@H](C)CCC(=O)O)CC[C@@H]12.CC(=O)Oc1cccc(C(=O)O)c1C.CC(C)(C)C(O)C(=O)O.CC(C)C(O)C(=O)O.CC(O)C(=O)O.CSc1cccc(C(=O)O)c1C.C[C@H](CCC(=O)O)C1CC[C@H]2[C@@H]3[C@H](OC=O)C[C@@H]4C[C@H](OC=O)CC[C@]4(C)[C@H]3C[C@H](OC=O)[C@]12C.O=C(O)C(O)C1CCCCC1.O=C(O)c1cccc(S)c1.OC(O)C#Cc1ccccc1.
What is the InChIKey of 3-acetyloxy-2-methylbenzoic acid;2-cyclohexyl-2-hydroxyacetic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;2-methyl-3-methylsulfanylbenzoic acid;3-phenylprop-2-yne-1,1-diol;3-sulfanylbenzoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The InChIKey is ZQFPPOXLINWMMB-HNTWNIAASA-N. The full InChI is InChI=1S/C30H46O8.C27H40O8.C10H10O4.C9H10O2S.C9H8O2.C8H14O3.C7H6O2S.C6H12O3.C5H10O3.C3H6O3/c1-16(7-10-27(34)35)22-8-9-23-28-24(15-26(30(22,23)6)38-19(4)33)29(5)12-11-21(36-17(2)31)13-20(29)14-25(28)37-18(3)32;1-16(4-7-24(31)32)19-5-6-20-25-21(12-23(35-15-30)27(19,20)3)26(2)9-8-18(33-13-28)10-17(26)11-22(25)34-14-29;1-6-8(10(12)13)4-3-5-9(6)14-7(2)11;1-6-7(9(10)11)4-3-5-8(6)12-2;10-9(11)7-6-8-4-2-1-3-5-8;9-7(8(10)11)6-4-2-1-3-5-6;8-7(9)5-2-1-3-6(10)4-5;1-6(2,3)4(7)5(8)9;1-3(2)4(6)5(7)8;1-2(4)3(5)6/h16,20-26,28H,7-15H2,1-6H3,(H,34,35);13-23,25H,4-12H2,1-3H3,(H,31,32);3-5H,1-2H3,(H,12,13);3-5H,1-2H3,(H,10,11);1-5,9-11H;6-7,9H,1-5H2,(H,10,11);1-4,10H,(H,8,9);4,7H,1-3H3,(H,8,9);3-4,6H,1-2H3,(H,7,8);2,4H,1H3,(H,5,6)/t16-,20+,21-,22?,23+,24+,25-,26+,28+,29+,30-;16-,17+,18-,19?,20+,21+,22-,23+,25+,26+,27-;;;;;;;;/m11......../s1.
What are the key properties of 3-acetyloxy-2-methylbenzoic acid;2-cyclohexyl-2-hydroxyacetic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;2-methyl-3-methylsulfanylbenzoic acid;3-phenylprop-2-yne-1,1-diol;3-sulfanylbenzoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
3-acetyloxy-2-methylbenzoic acid;2-cyclohexyl-2-hydroxyacetic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;2-methyl-3-methylsulfanylbenzoic acid;3-phenylprop-2-yne-1,1-diol;3-sulfanylbenzoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 2204.65 g/mol, XLogP of 16.24, 28 rotatable bonds, 16 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-2-methylbenzoic acid;2-cyclohexyl-2-hydroxyacetic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;2-methyl-3-methylsulfanylbenzoic acid;3-phenylprop-2-yne-1,1-diol;3-sulfanylbenzoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-triformyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 162190447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).