4-(3-ethoxy-12-hydroxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-ethoxy-12-hydroxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-[12-hydroxy-10,13-dimethyl-3,7-di(propan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;4-(12-hydroxy-3-methoxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(12-hydroxy-7-methoxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid

C144H248O25 — CID 157099477

IUPAC4-(3-ethoxy-12-hydroxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-ethoxy-12-hydroxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-[12-hydroxy-10,13-dimethyl-3,7-di(propan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;4-(12-hydroxy-3-methoxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(12-hydroxy-7-methoxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
SMILESCC(C)OC1CCC2(C)C(C1)CC(OC(C)C)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12.CCOC1CC2CC(OC(C)C)CCC2(C)C2CC(O)C3(C)C(C(C)CCC(=O)O)CCC3C12.CCOC1CCC2(C)C(C1)CC(OC(C)C)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12.COC1CC2CC(OC(C)C)CCC2(C)C2CC(O)C3(C)C(C(C)CCC(=O)O)CCC3C12.COC1CCC2(C)C(C1)CC(OC(C)C)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12
InChIInChI=1S/C30H52O5.2C29H50O5.2C28H48O5/c1-17(2)34-21-12-13-29(6)20(14-21)15-25(35-18(3)4)28-23-10-9-22(19(5)8-11-27(32)33)30(23,7)26(31)16-24(28)29;1-7-33-24-15-19-14-20(34-17(2)3)12-13-28(19,5)23-16-25(30)29(6)21(9-10-22(29)27(23)24)18(4)8-11-26(31)32;1-7-33-20-12-13-28(5)19(14-20)15-24(34-17(2)3)27-22-10-9-21(18(4)8-11-26(31)32)29(22,6)25(30)16-23(27)28;1-16(2)33-19-11-12-27(4)18(13-19)14-23(32-6)26-21-9-8-20(17(3)7-10-25(30)31)28(21,5)24(29)15-22(26)27;1-16(2)33-23-14-18-13-19(32-6)11-12-27(18,4)22-15-24(29)28(5)20(8-9-21(28)26(22)23)17(3)7-10-25(30)31/h17-26,28,31H,8-16H2,1-7H3,(H,32,33);2*17-25,27,30H,7-16H2,1-6H3,(H,31,32);2*16-24,26,29H,7-15H2,1-6H3,(H,30,31)
InChIKeyAFPFSGXGXANTRH-UHFFFAOYSA-N
MW2379.54 g/mol
LogP29.24
Rot. Bonds38

About 4-(3-ethoxy-12-hydroxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-ethoxy-12-hydroxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-[12-hydroxy-10,13-dimethyl-3,7-di(propan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;4-(12-hydroxy-3-methoxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(12-hydroxy-7-methoxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid

4-(3-ethoxy-12-hydroxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-ethoxy-12-hydroxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-[12-hydroxy-10,13-dimethyl-3,7-di(propan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;4-(12-hydroxy-3-methoxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(12-hydroxy-7-methoxy-10,13-dimethyl-3-propan-2-yloxy-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 157099477) has the molecular formula C144H248O25 and a molecular weight of 2379.54 g/mol. Its IUPAC name is 4-(3-ethoxy-12-hydroxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-ethoxy-12-hydroxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-[12-hydroxy-10,13-dimethyl-3,7-di(propan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;4-(12-hydroxy-3-methoxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(12-hydroxy-7-methoxy-10,13-dimethyl-3-propan-2-yloxy-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 Name4-(3-ethoxy-12-hydroxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-ethoxy-12-hydroxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-[12-hydroxy-10,13-dimethyl-3,7-di(propan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;4-(12-hydroxy-3-methoxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(12-hydroxy-7-methoxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
PubChem CID157099477
Molecular FormulaC144H248O25
Molecular Weight2379.54 g/mol
Exact Mass2377.81
IUPAC Name4-(3-ethoxy-12-hydroxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-ethoxy-12-hydroxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-[12-hydroxy-10,13-dimethyl-3,7-di(propan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;4-(12-hydroxy-3-methoxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(12-hydroxy-7-methoxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
SMILESCC(C)OC1CCC2(C)C(C1)CC(OC(C)C)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12.CCOC1CC2CC(OC(C)C)CCC2(C)C2CC(O)C3(C)C(C(C)CCC(=O)O)CCC3C12.CCOC1CCC2(C)C(C1)CC(OC(C)C)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12.COC1CC2CC(OC(C)C)CCC2(C)C2CC(O)C3(C)C(C(C)CCC(=O)O)CCC3C12.COC1CCC2(C)C(C1)CC(OC(C)C)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12
InChIInChI=1S/C30H52O5.2C29H50O5.2C28H48O5/c1-17(2)34-21-12-13-29(6)20(14-21)15-25(35-18(3)4)28-23-10-9-22(19(5)8-11-27(32)33)30(23,7)26(31)16-24(28)29;1-7-33-24-15-19-14-20(34-17(2)3)12-13-28(19,5)23-16-25(30)29(6)21(9-10-22(29)27(23)24)18(4)8-11-26(31)32;1-7-33-20-12-13-28(5)19(14-20)15-24(34-17(2)3)27-22-10-9-21(18(4)8-11-26(31)32)29(22,6)25(30)16-23(27)28;1-16(2)33-19-11-12-27(4)18(13-19)14-23(32-6)26-21-9-8-20(17(3)7-10-25(30)31)28(21,5)24(29)15-22(26)27;1-16(2)33-23-14-18-13-19(32-6)11-12-27(18,4)22-15-24(29)28(5)20(8-9-21(28)26(22)23)17(3)7-10-25(30)31/h17-26,28,31H,8-16H2,1-7H3,(H,32,33);2*17-25,27,30H,7-16H2,1-6H3,(H,31,32);2*16-24,26,29H,7-15H2,1-6H3,(H,30,31)
InChIKeyAFPFSGXGXANTRH-UHFFFAOYSA-N
XLogP29.24
TPSA379.95 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds38
Heavy Atoms169
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002379.54
LogP ≤ 529.24
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Analyze 4-(3-ethoxy-12-hydroxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-ethoxy-12-hydroxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-[12-hydroxy-10,13-dimethyl-3,7-di(propan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;4-(12-hydroxy-3-methoxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(12-hydroxy-7-methoxy-10,13-dimethyl-3-propan-2-yloxy-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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Related Compounds

4-(7-ethoxy-3-methoxy-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 134253546
4-(3,7-diethoxy-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 134253549
[12-hydroxy-7-methoxy-10,13-dimethyl-17-(5-oxohexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-oxohexanoate;yttrium
CID 20689930
methyl (4S)-4-[(3S,5R,7R,8S,9R,10S,12R,13S,14R,17S)-3,7-diacetyloxy-12-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 124907364
(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 99565564
2-[4-[10,13-dimethyl-3,7-di(propan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid;2-[4-(3-ethoxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid;2-[4-(7-ethoxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]ethanesulfonic acid
CID 163649995
(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-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
CID 95371723
(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-(methylcarbamoyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 154554450
(4S)-4-[(3R,5S,7R,8S,9S,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-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 124906683
4-[(12R)-3,7,12-trihydroxy-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 168841990
(4R)-4-[(3R,5S,7R,8R,9R,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-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 163059393
4-[(3R,5S,10S,12S,13R,17R)-3,7,12-trihydroxy-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 45114537

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-12-hydroxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-ethoxy-12-hydroxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-[12-hydroxy-10,13-dimethyl-3,7-di(propan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;4-(12-hydroxy-3-methoxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(12-hydroxy-7-methoxy-10,13-dimethyl-3-propan-2-yloxy-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 4-(3-ethoxy-12-hydroxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-ethoxy-12-hydroxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-[12-hydroxy-10,13-dimethyl-3,7-di(propan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;4-(12-hydroxy-3-methoxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(12-hydroxy-7-methoxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid (CID 157099477) is 4-(3-ethoxy-12-hydroxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-ethoxy-12-hydroxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-[12-hydroxy-10,13-dimethyl-3,7-di(propan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;4-(12-hydroxy-3-methoxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(12-hydroxy-7-methoxy-10,13-dimethyl-3-propan-2-yloxy-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 4-(3-ethoxy-12-hydroxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-ethoxy-12-hydroxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-[12-hydroxy-10,13-dimethyl-3,7-di(propan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;4-(12-hydroxy-3-methoxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(12-hydroxy-7-methoxy-10,13-dimethyl-3-propan-2-yloxy-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 4-(3-ethoxy-12-hydroxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-ethoxy-12-hydroxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-[12-hydroxy-10,13-dimethyl-3,7-di(propan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;4-(12-hydroxy-3-methoxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(12-hydroxy-7-methoxy-10,13-dimethyl-3-propan-2-yloxy-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(C)OC1CCC2(C)C(C1)CC(OC(C)C)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12.CCOC1CC2CC(OC(C)C)CCC2(C)C2CC(O)C3(C)C(C(C)CCC(=O)O)CCC3C12.CCOC1CCC2(C)C(C1)CC(OC(C)C)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12.COC1CC2CC(OC(C)C)CCC2(C)C2CC(O)C3(C)C(C(C)CCC(=O)O)CCC3C12.COC1CCC2(C)C(C1)CC(OC(C)C)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12.
What is the InChIKey of 4-(3-ethoxy-12-hydroxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-ethoxy-12-hydroxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-[12-hydroxy-10,13-dimethyl-3,7-di(propan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;4-(12-hydroxy-3-methoxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(12-hydroxy-7-methoxy-10,13-dimethyl-3-propan-2-yloxy-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 AFPFSGXGXANTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O5.2C29H50O5.2C28H48O5/c1-17(2)34-21-12-13-29(6)20(14-21)15-25(35-18(3)4)28-23-10-9-22(19(5)8-11-27(32)33)30(23,7)26(31)16-24(28)29;1-7-33-24-15-19-14-20(34-17(2)3)12-13-28(19,5)23-16-25(30)29(6)21(9-10-22(29)27(23)24)18(4)8-11-26(31)32;1-7-33-20-12-13-28(5)19(14-20)15-24(34-17(2)3)27-22-10-9-21(18(4)8-11-26(31)32)29(22,6)25(30)16-23(27)28;1-16(2)33-19-11-12-27(4)18(13-19)14-23(32-6)26-21-9-8-20(17(3)7-10-25(30)31)28(21,5)24(29)15-22(26)27;1-16(2)33-23-14-18-13-19(32-6)11-12-27(18,4)22-15-24(29)28(5)20(8-9-21(28)26(22)23)17(3)7-10-25(30)31/h17-26,28,31H,8-16H2,1-7H3,(H,32,33);2*17-25,27,30H,7-16H2,1-6H3,(H,31,32);2*16-24,26,29H,7-15H2,1-6H3,(H,30,31).
What are the key properties of 4-(3-ethoxy-12-hydroxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-ethoxy-12-hydroxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-[12-hydroxy-10,13-dimethyl-3,7-di(propan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;4-(12-hydroxy-3-methoxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(12-hydroxy-7-methoxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid?
4-(3-ethoxy-12-hydroxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-ethoxy-12-hydroxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-[12-hydroxy-10,13-dimethyl-3,7-di(propan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;4-(12-hydroxy-3-methoxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(12-hydroxy-7-methoxy-10,13-dimethyl-3-propan-2-yloxy-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 2379.54 g/mol, XLogP of 29.24, 38 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxy-12-hydroxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(7-ethoxy-12-hydroxy-10,13-dimethyl-3-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-[12-hydroxy-10,13-dimethyl-3,7-di(propan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;4-(12-hydroxy-3-methoxy-10,13-dimethyl-7-propan-2-yloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid;4-(12-hydroxy-7-methoxy-10,13-dimethyl-3-propan-2-yloxy-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 157099477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).