4-[3,12-bis(2-ethenoxyethoxy)-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;bis[4-(2-ethenoxyethoxy)phenyl]-phenylsulfanium;4-[12-(2-ethenoxyethoxy)-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;tris(tetramethylazanium);trifluoro(oxidoperoxysulfanyl)methane;4-[3,7,12-tris(2-ethenoxyethoxy)-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

C135H216F3N3O25S2 — CID 157057004

IUPAC4-[3,12-bis(2-ethenoxyethoxy)-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;bis[4-(2-ethenoxyethoxy)phenyl]-phenylsulfanium;4-[12-(2-ethenoxyethoxy)-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;tris(tetramethylazanium);trifluoro(oxidoperoxysulfanyl)methane;4-[3,7,12-tris(2-ethenoxyethoxy)-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
SMILESC=COCCOC1CC2C(CCC3CCCCC32C)C2CCC(C(C)CCC(=O)[O-])C12C.C=COCCOC1CCC2(C)C(C1)CC(OCCOC=C)C1C2CC(OCCOC=C)C2(C)C(C(C)CCC(=O)[O-])CCC12.C=COCCOC1CCC2(C)C(CCC3C2CC(OCCOC=C)C2(C)C(C(C)CCC(=O)[O-])CCC32)C1.C=COCCOc1ccc([S+](c2ccccc2)c2ccc(OCCOC=C)cc2)cc1.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.[O-]OOSC(F)(F)F
InChIInChI=1S/C36H58O8.C32H52O6.C28H46O4.C26H27O4S.3C4H12N.CHF3O3S/c1-7-39-16-19-42-27-14-15-35(5)26(22-27)23-31(43-20-17-40-8-2)34-29-12-11-28(25(4)10-13-33(37)38)36(29,6)32(24-30(34)35)44-21-18-41-9-3;1-6-35-16-18-37-24-14-15-31(4)23(20-24)9-10-25-27-12-11-26(22(3)8-13-30(33)34)32(27,5)29(21-28(25)31)38-19-17-36-7-2;1-5-31-16-17-32-25-18-24-21(11-10-20-8-6-7-15-27(20,24)3)23-13-12-22(28(23,25)4)19(2)9-14-26(29)30;1-3-27-18-20-29-22-10-14-25(15-11-22)31(24-8-6-5-7-9-24)26-16-12-23(13-17-26)30-21-19-28-4-2;3*1-5(2,3)4;2-1(3,4)8-7-6-5/h7-9,25-32,34H,1-3,10-24H2,4-6H3,(H,37,38);6-7,22-29H,1-2,8-21H2,3-5H3,(H,33,34);5,19-25H,1,6-18H2,2-4H3,(H,29,30);3-17H,1-2,18-21H2;3*1-4H3;5H/q;;;4*+1;/p-4
InChIKeyAAWJWVVIYVGXAC-UHFFFAOYSA-J
MW2402.34 g/mol
LogP23.74
Rot. Bonds57

About 4-[3,12-bis(2-ethenoxyethoxy)-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;bis[4-(2-ethenoxyethoxy)phenyl]-phenylsulfanium;4-[12-(2-ethenoxyethoxy)-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;tris(tetramethylazanium);trifluoro(oxidoperoxysulfanyl)methane;4-[3,7,12-tris(2-ethenoxyethoxy)-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

4-[3,12-bis(2-ethenoxyethoxy)-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;bis[4-(2-ethenoxyethoxy)phenyl]-phenylsulfanium;4-[12-(2-ethenoxyethoxy)-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;tris(tetramethylazanium);trifluoro(oxidoperoxysulfanyl)methane;4-[3,7,12-tris(2-ethenoxyethoxy)-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 (PubChem CID 157057004) has the molecular formula C135H216F3N3O25S2 and a molecular weight of 2402.34 g/mol. Its IUPAC name is 4-[3,12-bis(2-ethenoxyethoxy)-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;bis[4-(2-ethenoxyethoxy)phenyl]-phenylsulfanium;4-[12-(2-ethenoxyethoxy)-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;tris(tetramethylazanium);trifluoro(oxidoperoxysulfanyl)methane;4-[3,7,12-tris(2-ethenoxyethoxy)-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.

Molecular Properties

Compound Name4-[3,12-bis(2-ethenoxyethoxy)-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;bis[4-(2-ethenoxyethoxy)phenyl]-phenylsulfanium;4-[12-(2-ethenoxyethoxy)-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;tris(tetramethylazanium);trifluoro(oxidoperoxysulfanyl)methane;4-[3,7,12-tris(2-ethenoxyethoxy)-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
PubChem CID157057004
Molecular FormulaC135H216F3N3O25S2
Molecular Weight2402.34 g/mol
Exact Mass2400.51
IUPAC Name4-[3,12-bis(2-ethenoxyethoxy)-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;bis[4-(2-ethenoxyethoxy)phenyl]-phenylsulfanium;4-[12-(2-ethenoxyethoxy)-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;tris(tetramethylazanium);trifluoro(oxidoperoxysulfanyl)methane;4-[3,7,12-tris(2-ethenoxyethoxy)-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
SMILESC=COCCOC1CC2C(CCC3CCCCC32C)C2CCC(C(C)CCC(=O)[O-])C12C.C=COCCOC1CCC2(C)C(C1)CC(OCCOC=C)C1C2CC(OCCOC=C)C2(C)C(C(C)CCC(=O)[O-])CCC12.C=COCCOC1CCC2(C)C(CCC3C2CC(OCCOC=C)C2(C)C(C(C)CCC(=O)[O-])CCC32)C1.C=COCCOc1ccc([S+](c2ccccc2)c2ccc(OCCOC=C)cc2)cc1.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.[O-]OOSC(F)(F)F
InChIInChI=1S/C36H58O8.C32H52O6.C28H46O4.C26H27O4S.3C4H12N.CHF3O3S/c1-7-39-16-19-42-27-14-15-35(5)26(22-27)23-31(43-20-17-40-8-2)34-29-12-11-28(25(4)10-13-33(37)38)36(29,6)32(24-30(34)35)44-21-18-41-9-3;1-6-35-16-18-37-24-14-15-31(4)23(20-24)9-10-25-27-12-11-26(22(3)8-13-30(33)34)32(27,5)29(21-28(25)31)38-19-17-36-7-2;1-5-31-16-17-32-25-18-24-21(11-10-20-8-6-7-15-27(20,24)3)23-13-12-22(28(23,25)4)19(2)9-14-26(29)30;1-3-27-18-20-29-22-10-14-25(15-11-22)31(24-8-6-5-7-9-24)26-16-12-23(13-17-26)30-21-19-28-4-2;3*1-5(2,3)4;2-1(3,4)8-7-6-5/h7-9,25-32,34H,1-3,10-24H2,4-6H3,(H,37,38);6-7,22-29H,1-2,8-21H2,3-5H3,(H,33,34);5,19-25H,1,6-18H2,2-4H3,(H,29,30);3-17H,1-2,18-21H2;3*1-4H3;5H/q;;;4*+1;/p-4
InChIKeyAAWJWVVIYVGXAC-UHFFFAOYSA-J
XLogP23.74
TPSA309.59 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds57
Heavy Atoms168
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002402.34
LogP ≤ 523.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 4-[3,12-bis(2-ethenoxyethoxy)-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;bis[4-(2-ethenoxyethoxy)phenyl]-phenylsulfanium;4-[12-(2-ethenoxyethoxy)-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;tris(tetramethylazanium);trifluoro(oxidoperoxysulfanyl)methane;4-[3,7,12-tris(2-ethenoxyethoxy)-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 with MolForge

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Related Compounds

4-[3,12-bis(2-ethenoxyethoxy)-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;bis[4-(2-ethenoxyethoxy)phenyl]-phenylsulfanium;4-[12-(2-ethenoxyethoxy)-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;bis([4-(2-ethenoxyethoxymethyl)phenyl]-bis[4-(2-ethenoxyethoxy)phenyl]sulfanium);1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutane-1-sulfonate;bis(tetramethylazanium);trifluoro(oxidoperoxysulfanyl)methane
CID 159078719

Frequently Asked Questions

What is the IUPAC name of 4-[3,12-bis(2-ethenoxyethoxy)-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;bis[4-(2-ethenoxyethoxy)phenyl]-phenylsulfanium;4-[12-(2-ethenoxyethoxy)-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;tris(tetramethylazanium);trifluoro(oxidoperoxysulfanyl)methane;4-[3,7,12-tris(2-ethenoxyethoxy)-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?
The IUPAC name of 4-[3,12-bis(2-ethenoxyethoxy)-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;bis[4-(2-ethenoxyethoxy)phenyl]-phenylsulfanium;4-[12-(2-ethenoxyethoxy)-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;tris(tetramethylazanium);trifluoro(oxidoperoxysulfanyl)methane;4-[3,7,12-tris(2-ethenoxyethoxy)-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 157057004) is 4-[3,12-bis(2-ethenoxyethoxy)-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;bis[4-(2-ethenoxyethoxy)phenyl]-phenylsulfanium;4-[12-(2-ethenoxyethoxy)-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;tris(tetramethylazanium);trifluoro(oxidoperoxysulfanyl)methane;4-[3,7,12-tris(2-ethenoxyethoxy)-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.
What is the SMILES notation for 4-[3,12-bis(2-ethenoxyethoxy)-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;bis[4-(2-ethenoxyethoxy)phenyl]-phenylsulfanium;4-[12-(2-ethenoxyethoxy)-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;tris(tetramethylazanium);trifluoro(oxidoperoxysulfanyl)methane;4-[3,7,12-tris(2-ethenoxyethoxy)-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?
The canonical SMILES for 4-[3,12-bis(2-ethenoxyethoxy)-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;bis[4-(2-ethenoxyethoxy)phenyl]-phenylsulfanium;4-[12-(2-ethenoxyethoxy)-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;tris(tetramethylazanium);trifluoro(oxidoperoxysulfanyl)methane;4-[3,7,12-tris(2-ethenoxyethoxy)-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 is C=COCCOC1CC2C(CCC3CCCCC32C)C2CCC(C(C)CCC(=O)[O-])C12C.C=COCCOC1CCC2(C)C(C1)CC(OCCOC=C)C1C2CC(OCCOC=C)C2(C)C(C(C)CCC(=O)[O-])CCC12.C=COCCOC1CCC2(C)C(CCC3C2CC(OCCOC=C)C2(C)C(C(C)CCC(=O)[O-])CCC32)C1.C=COCCOc1ccc([S+](c2ccccc2)c2ccc(OCCOC=C)cc2)cc1.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.[O-]OOSC(F)(F)F.
What is the InChIKey of 4-[3,12-bis(2-ethenoxyethoxy)-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;bis[4-(2-ethenoxyethoxy)phenyl]-phenylsulfanium;4-[12-(2-ethenoxyethoxy)-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;tris(tetramethylazanium);trifluoro(oxidoperoxysulfanyl)methane;4-[3,7,12-tris(2-ethenoxyethoxy)-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?
The InChIKey is AAWJWVVIYVGXAC-UHFFFAOYSA-J. The full InChI is InChI=1S/C36H58O8.C32H52O6.C28H46O4.C26H27O4S.3C4H12N.CHF3O3S/c1-7-39-16-19-42-27-14-15-35(5)26(22-27)23-31(43-20-17-40-8-2)34-29-12-11-28(25(4)10-13-33(37)38)36(29,6)32(24-30(34)35)44-21-18-41-9-3;1-6-35-16-18-37-24-14-15-31(4)23(20-24)9-10-25-27-12-11-26(22(3)8-13-30(33)34)32(27,5)29(21-28(25)31)38-19-17-36-7-2;1-5-31-16-17-32-25-18-24-21(11-10-20-8-6-7-15-27(20,24)3)23-13-12-22(28(23,25)4)19(2)9-14-26(29)30;1-3-27-18-20-29-22-10-14-25(15-11-22)31(24-8-6-5-7-9-24)26-16-12-23(13-17-26)30-21-19-28-4-2;3*1-5(2,3)4;2-1(3,4)8-7-6-5/h7-9,25-32,34H,1-3,10-24H2,4-6H3,(H,37,38);6-7,22-29H,1-2,8-21H2,3-5H3,(H,33,34);5,19-25H,1,6-18H2,2-4H3,(H,29,30);3-17H,1-2,18-21H2;3*1-4H3;5H/q;;;4*+1;/p-4.
What are the key properties of 4-[3,12-bis(2-ethenoxyethoxy)-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;bis[4-(2-ethenoxyethoxy)phenyl]-phenylsulfanium;4-[12-(2-ethenoxyethoxy)-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;tris(tetramethylazanium);trifluoro(oxidoperoxysulfanyl)methane;4-[3,7,12-tris(2-ethenoxyethoxy)-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?
4-[3,12-bis(2-ethenoxyethoxy)-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;bis[4-(2-ethenoxyethoxy)phenyl]-phenylsulfanium;4-[12-(2-ethenoxyethoxy)-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;tris(tetramethylazanium);trifluoro(oxidoperoxysulfanyl)methane;4-[3,7,12-tris(2-ethenoxyethoxy)-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 has a molecular weight of 2402.34 g/mol, XLogP of 23.74, 57 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,12-bis(2-ethenoxyethoxy)-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;bis[4-(2-ethenoxyethoxy)phenyl]-phenylsulfanium;4-[12-(2-ethenoxyethoxy)-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;tris(tetramethylazanium);trifluoro(oxidoperoxysulfanyl)methane;4-[3,7,12-tris(2-ethenoxyethoxy)-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 is sourced from PubChem (CID 157057004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).