ethane;[(17R)-20-hydroxy-2,16,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] propanoate;2-oxopropyl propanoate

C32H50N2O6 — CID 142968528

IUPACethane;[(17R)-20-hydroxy-2,16,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] propanoate;2-oxopropyl propanoate
SMILESCC.CCC(=O)OCC(C)=O.CCC(=O)O[C@@H]1C(C)CC2C3CCC4=Cc5[nH]ncc5CC4(C)C3C(O)CC21C
InChIInChI=1S/C24H34N2O3.C6H10O3.C2H6/c1-5-20(28)29-22-13(2)8-17-16-7-6-15-9-18-14(12-25-26-18)10-23(15,3)21(16)19(27)11-24(17,22)4;1-3-6(8)9-4-5(2)7;1-2/h9,12-13,16-17,19,21-22,27H,5-8,10-11H2,1-4H3,(H,25,26);3-4H2,1-2H3;1-2H3/t13?,16?,17?,19?,21?,22-,23?,24?;;/m1../s1
InChIKeyKRWASTAIIFWTEM-FXMDJIJVSA-N
MW558.76 g/mol
LogP5.69
Rot. Bonds5

About ethane;[(17R)-20-hydroxy-2,16,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] propanoate;2-oxopropyl propanoate

ethane;[(17R)-20-hydroxy-2,16,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] propanoate;2-oxopropyl propanoate (PubChem CID 142968528) has the molecular formula C32H50N2O6 and a molecular weight of 558.76 g/mol. Its IUPAC name is ethane;[(17R)-20-hydroxy-2,16,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] propanoate;2-oxopropyl propanoate.

Molecular Properties

Compound Nameethane;[(17R)-20-hydroxy-2,16,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] propanoate;2-oxopropyl propanoate
PubChem CID142968528
Molecular FormulaC32H50N2O6
Molecular Weight558.76 g/mol
Exact Mass558.37
IUPAC Nameethane;[(17R)-20-hydroxy-2,16,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] propanoate;2-oxopropyl propanoate
SMILESCC.CCC(=O)OCC(C)=O.CCC(=O)O[C@@H]1C(C)CC2C3CCC4=Cc5[nH]ncc5CC4(C)C3C(O)CC21C
InChIInChI=1S/C24H34N2O3.C6H10O3.C2H6/c1-5-20(28)29-22-13(2)8-17-16-7-6-15-9-18-14(12-25-26-18)10-23(15,3)21(16)19(27)11-24(17,22)4;1-3-6(8)9-4-5(2)7;1-2/h9,12-13,16-17,19,21-22,27H,5-8,10-11H2,1-4H3,(H,25,26);3-4H2,1-2H3;1-2H3/t13?,16?,17?,19?,21?,22-,23?,24?;;/m1../s1
InChIKeyKRWASTAIIFWTEM-FXMDJIJVSA-N
XLogP5.69
TPSA118.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.76
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethane;[(17R)-20-hydroxy-2,16,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] propanoate;2-oxopropyl propanoate with MolForge

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Related Compounds

(17R)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-ol
CID 142985555
ethane;[(17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate;propan-2-one
CID 142985183
(17R)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17,20-diol
CID 142985137
[(8S,9S,10R,11S,13S,14S,16R,17S)-1,2-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 67134090
(11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 3-[[[(2S)-2-aminopropanoyl]amino]methoxy]propanoate
CID 177370224
[(8S,9S,10R,13S,14S,16R,17R)-10,13,16-trimethyl-1,3-dioxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 123862203
[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate
CID 18755254
[(8R,9S,10S,13S,14S,16R,17R)-2-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 66613375
[2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylazanium
CID 153355368
1-[(1S,2R,13S,14S,16R,17S,18S,20S)-20-hydroxy-7-(3-hydroxyphenyl)-2,16,17,18-tetramethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]propan-1-one
CID 59810285
[2-[(8S,9S,10R,11S,13S,14S,16S,17R)-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 70503996
(1S,2R,13S,14S,17R,18S)-17-hydroxy-17-(2-hydroxyacetyl)-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-one
CID 142968697

Frequently Asked Questions

What is the IUPAC name of ethane;[(17R)-20-hydroxy-2,16,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] propanoate;2-oxopropyl propanoate?
The IUPAC name of ethane;[(17R)-20-hydroxy-2,16,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] propanoate;2-oxopropyl propanoate (CID 142968528) is ethane;[(17R)-20-hydroxy-2,16,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] propanoate;2-oxopropyl propanoate.
What is the SMILES notation for ethane;[(17R)-20-hydroxy-2,16,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] propanoate;2-oxopropyl propanoate?
The canonical SMILES for ethane;[(17R)-20-hydroxy-2,16,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] propanoate;2-oxopropyl propanoate is CC.CCC(=O)OCC(C)=O.CCC(=O)O[C@@H]1C(C)CC2C3CCC4=Cc5[nH]ncc5CC4(C)C3C(O)CC21C.
What is the InChIKey of ethane;[(17R)-20-hydroxy-2,16,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] propanoate;2-oxopropyl propanoate?
The InChIKey is KRWASTAIIFWTEM-FXMDJIJVSA-N. The full InChI is InChI=1S/C24H34N2O3.C6H10O3.C2H6/c1-5-20(28)29-22-13(2)8-17-16-7-6-15-9-18-14(12-25-26-18)10-23(15,3)21(16)19(27)11-24(17,22)4;1-3-6(8)9-4-5(2)7;1-2/h9,12-13,16-17,19,21-22,27H,5-8,10-11H2,1-4H3,(H,25,26);3-4H2,1-2H3;1-2H3/t13?,16?,17?,19?,21?,22-,23?,24?;;/m1../s1.
What are the key properties of ethane;[(17R)-20-hydroxy-2,16,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] propanoate;2-oxopropyl propanoate?
ethane;[(17R)-20-hydroxy-2,16,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] propanoate;2-oxopropyl propanoate has a molecular weight of 558.76 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(17R)-20-hydroxy-2,16,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl] propanoate;2-oxopropyl propanoate is sourced from PubChem (CID 142968528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).