[13-methyl-17-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]-17-(2-methylprop-2-enoyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2-methylprop-2-enoate

C36H48O6 — CID 3808451

IUPAC[13-methyl-17-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]-17-(2-methylprop-2-enoyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc2c(c1)CCC1C2CCC2(C)C1CCC2(C#CC(C)(C)OOC(C)(C)CC)OC(=O)C(=C)C
InChIInChI=1S/C36H48O6/c1-11-33(6,7)41-42-34(8,9)20-21-36(40-32(38)24(4)5)19-17-30-29-14-12-25-22-26(39-31(37)23(2)3)13-15-27(25)28(29)16-18-35(30,36)10/h13,15,22,28-30H,2,4,11-12,14,16-19H2,1,3,5-10H3
InChIKeyXSWFWWRZCMSVDA-UHFFFAOYSA-N
MW576.77 g/mol
LogP7.80
Rot. Bonds8

About [13-methyl-17-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]-17-(2-methylprop-2-enoyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2-methylprop-2-enoate

[13-methyl-17-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]-17-(2-methylprop-2-enoyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2-methylprop-2-enoate (PubChem CID 3808451) has the molecular formula C36H48O6 and a molecular weight of 576.77 g/mol. Its IUPAC name is [13-methyl-17-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]-17-(2-methylprop-2-enoyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[13-methyl-17-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]-17-(2-methylprop-2-enoyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2-methylprop-2-enoate
PubChem CID3808451
Molecular FormulaC36H48O6
Molecular Weight576.77 g/mol
Exact Mass576.35
IUPAC Name[13-methyl-17-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]-17-(2-methylprop-2-enoyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc2c(c1)CCC1C2CCC2(C)C1CCC2(C#CC(C)(C)OOC(C)(C)CC)OC(=O)C(=C)C
InChIInChI=1S/C36H48O6/c1-11-33(6,7)41-42-34(8,9)20-21-36(40-32(38)24(4)5)19-17-30-29-14-12-25-22-26(39-31(37)23(2)3)13-15-27(25)28(29)16-18-35(30,36)10/h13,15,22,28-30H,2,4,11-12,14,16-19H2,1,3,5-10H3
InChIKeyXSWFWWRZCMSVDA-UHFFFAOYSA-N
XLogP7.80
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.77
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [13-methyl-17-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]-17-(2-methylprop-2-enoyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[(8R,9R,13S,14S,17R)-17-acetyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 7076037
[(8S,9S,13S,14S,17S)-13,17-dimethyl-17-prop-1-ynyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 174178364
(17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate
CID 3716908
[(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22790936
[(8R,9S,13S,14S,17S)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 13486014
[(8'R,9'R,13'S,14'R)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl] acetate
CID 11873015
[(8S,9S,13S,14S,17S)-17-(4-fluorophenyl)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 174178372
bis[(13S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] but-2-enedioate
CID 91348249
(8S,9R,13R,14R,17R)-13,17-dimethyl-3-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 92965418
(8S,9S,13S,14S,17R)-17-ethyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 163052602
ethyl 2-[(8'R,9'S,13'S,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl]oxyacetate
CID 15251284
[(8S,9S,13S,14S,17R)-13,17-dimethyl-17-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] methanesulfonate
CID 174178390

Frequently Asked Questions

What is the IUPAC name of [13-methyl-17-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]-17-(2-methylprop-2-enoyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2-methylprop-2-enoate?
The IUPAC name of [13-methyl-17-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]-17-(2-methylprop-2-enoyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2-methylprop-2-enoate (CID 3808451) is [13-methyl-17-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]-17-(2-methylprop-2-enoyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [13-methyl-17-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]-17-(2-methylprop-2-enoyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2-methylprop-2-enoate?
The canonical SMILES for [13-methyl-17-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]-17-(2-methylprop-2-enoyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc2c(c1)CCC1C2CCC2(C)C1CCC2(C#CC(C)(C)OOC(C)(C)CC)OC(=O)C(=C)C.
What is the InChIKey of [13-methyl-17-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]-17-(2-methylprop-2-enoyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2-methylprop-2-enoate?
The InChIKey is XSWFWWRZCMSVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48O6/c1-11-33(6,7)41-42-34(8,9)20-21-36(40-32(38)24(4)5)19-17-30-29-14-12-25-22-26(39-31(37)23(2)3)13-15-27(25)28(29)16-18-35(30,36)10/h13,15,22,28-30H,2,4,11-12,14,16-19H2,1,3,5-10H3.
What are the key properties of [13-methyl-17-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]-17-(2-methylprop-2-enoyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2-methylprop-2-enoate?
[13-methyl-17-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]-17-(2-methylprop-2-enoyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2-methylprop-2-enoate has a molecular weight of 576.77 g/mol, XLogP of 7.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [13-methyl-17-[3-methyl-3-(2-methylbutan-2-ylperoxy)but-1-ynyl]-17-(2-methylprop-2-enoyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 3808451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).