(2,5-diaminophenyl) 4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-4-hydroperoxybutanoate

C37H58N2O4 — CID 118403299

IUPAC(2,5-diaminophenyl) 4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-4-hydroperoxybutanoate
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4CC(C(CCC(=O)Oc5cc(N)ccc5N)OO)CCC4(C)C3CCC12C
InChIInChI=1S/C37H58N2O4/c1-23(2)7-6-8-24(3)29-12-13-30-28-11-9-26-21-25(17-19-36(26,4)31(28)18-20-37(29,30)5)33(43-41)15-16-35(40)42-34-22-27(38)10-14-32(34)39/h9-10,14,22-25,28-31,33,41H,6-8,11-13,15-21,38-39H2,1-5H3
InChIKeyITXAHAIBLNNOKM-UHFFFAOYSA-N
MW594.88 g/mol
LogP9.05
Rot. Bonds11

About (2,5-diaminophenyl) 4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-4-hydroperoxybutanoate

(2,5-diaminophenyl) 4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-4-hydroperoxybutanoate (PubChem CID 118403299) has the molecular formula C37H58N2O4 and a molecular weight of 594.88 g/mol. Its IUPAC name is (2,5-diaminophenyl) 4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-4-hydroperoxybutanoate.

Molecular Properties

Compound Name(2,5-diaminophenyl) 4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-4-hydroperoxybutanoate
PubChem CID118403299
Molecular FormulaC37H58N2O4
Molecular Weight594.88 g/mol
Exact Mass594.44
IUPAC Name(2,5-diaminophenyl) 4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-4-hydroperoxybutanoate
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4CC(C(CCC(=O)Oc5cc(N)ccc5N)OO)CCC4(C)C3CCC12C
InChIInChI=1S/C37H58N2O4/c1-23(2)7-6-8-24(3)29-12-13-30-28-11-9-26-21-25(17-19-36(26,4)31(28)18-20-37(29,30)5)33(43-41)15-16-35(40)42-34-22-27(38)10-14-32(34)39/h9-10,14,22-25,28-31,33,41H,6-8,11-13,15-21,38-39H2,1-5H3
InChIKeyITXAHAIBLNNOKM-UHFFFAOYSA-N
XLogP9.05
TPSA107.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.88
LogP ≤ 59.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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'}

Analyze (2,5-diaminophenyl) 4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-4-hydroperoxybutanoate with MolForge

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Related Compounds

(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 155790537
10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 142411423
1-O-[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-O-[(3S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanedioate
CID 124897766
[(8S,10R,13R,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl acetate
CID 163697219
(10R,13R,17R)-3-[1-[1-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-6-iodohexoxy]-6-iodohexyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 57106859
(10R,13R,17R)-3-[1-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-16-methylheptadecyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 57096412
[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutanoate
CID 25001158
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbamate
CID 14538146
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutanoate
CID 99571212
3-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanoic acid
CID 102247368
[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbamate
CID 70988910
2-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
CID 22843000

Frequently Asked Questions

What is the IUPAC name of (2,5-diaminophenyl) 4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-4-hydroperoxybutanoate?
The IUPAC name of (2,5-diaminophenyl) 4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-4-hydroperoxybutanoate (CID 118403299) is (2,5-diaminophenyl) 4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-4-hydroperoxybutanoate.
What is the SMILES notation for (2,5-diaminophenyl) 4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-4-hydroperoxybutanoate?
The canonical SMILES for (2,5-diaminophenyl) 4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-4-hydroperoxybutanoate is CC(C)CCCC(C)C1CCC2C3CC=C4CC(C(CCC(=O)Oc5cc(N)ccc5N)OO)CCC4(C)C3CCC12C.
What is the InChIKey of (2,5-diaminophenyl) 4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-4-hydroperoxybutanoate?
The InChIKey is ITXAHAIBLNNOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H58N2O4/c1-23(2)7-6-8-24(3)29-12-13-30-28-11-9-26-21-25(17-19-36(26,4)31(28)18-20-37(29,30)5)33(43-41)15-16-35(40)42-34-22-27(38)10-14-32(34)39/h9-10,14,22-25,28-31,33,41H,6-8,11-13,15-21,38-39H2,1-5H3.
What are the key properties of (2,5-diaminophenyl) 4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-4-hydroperoxybutanoate?
(2,5-diaminophenyl) 4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-4-hydroperoxybutanoate has a molecular weight of 594.88 g/mol, XLogP of 9.05, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-diaminophenyl) 4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-4-hydroperoxybutanoate is sourced from PubChem (CID 118403299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).